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1-methyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(morpholin-4-yl)-1H-1,3-benzodiazole

ChemBase ID: 410201
Molecular Formular: C19H27N5O2
Molecular Mass: 357.44998
Monoisotopic Mass: 357.21647513
SMILES and InChIs

SMILES:
c1(nc2c(n1C)ccc(C(=O)N1CCN(CCC1)C)c2)N1CCOCC1
Canonical SMILES:
CN1CCCN(CC1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
InChI:
InChI=1S/C19H27N5O2/c1-21-6-3-7-23(9-8-21)18(25)15-4-5-17-16(14-15)20-19(22(17)2)24-10-12-26-13-11-24/h4-5,14H,3,6-13H2,1-2H3
InChIKey:
QDJSKCBTLZYLRH-UHFFFAOYSA-N

Cite this record

CBID:410201 http://www.chembase.cn/molecule-410201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(morpholin-4-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
1-methyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(morpholin-4-yl)-1,3-benzodiazole
Synonyms
1-methyl-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2-(4-morpholinyl)-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.1439043  LogD (pH = 7.4) 0.7146813 
Log P 1.2620453  Molar Refractivity 102.6289 cm3
Polarizability 39.547558 Å3 Polar Surface Area 53.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.16  LOG S -3.25 
Polar Surface Area 53.84 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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