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N-(cyclopropylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-propyl-1H-1,3-benzodiazole-5-carboxamide

ChemBase ID: 320679
Molecular Formular: C26H32N4O3
Molecular Mass: 448.55728
Monoisotopic Mass: 448.2474409
SMILES and InChIs

SMILES:
c12ncn(c1c(NC(=O)COC)cc(C(=O)N(CC1CC1)CCC)c2)CCc1ccccc1
Canonical SMILES:
COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(CC1CC1)CCC
InChI:
InChI=1S/C26H32N4O3/c1-3-12-29(16-20-9-10-20)26(32)21-14-22-25(23(15-21)28-24(31)17-33-2)30(18-27-22)13-11-19-7-5-4-6-8-19/h4-8,14-15,18,20H,3,9-13,16-17H2,1-2H3,(H,28,31)
InChIKey:
UDXZFHDXDLNRGU-UHFFFAOYSA-N

Cite this record

CBID:320679 http://www.chembase.cn/molecule-320679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(cyclopropylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-propyl-1H-1,3-benzodiazole-5-carboxamide
IUPAC Traditional name
N-(cyclopropylmethyl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-propyl-1,3-benzodiazole-5-carboxamide
Synonyms
N-(cyclopropylmethyl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-propyl-1H-benzimidazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.525544  H Acceptors
H Donor LogD (pH = 5.5) 3.4350972 
LogD (pH = 7.4) 3.5165958  Log P 3.5178032 
Molar Refractivity 130.6356 cm3 Polarizability 50.17722 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.8  LOG S -5.38 
Polar Surface Area 76.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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