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7-acetamido-N-(furan-2-ylmethyl)-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

ChemBase ID: 323123
Molecular Formular: C23H23N5O3
Molecular Mass: 417.46042
Monoisotopic Mass: 417.18008962
SMILES and InChIs

SMILES:
c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1occc1)C)c2)CCc1ncccc1
Canonical SMILES:
CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(Cc1ccco1)C
InChI:
InChI=1S/C23H23N5O3/c1-16(29)26-21-13-17(23(30)27(2)14-19-7-5-11-31-19)12-20-22(21)28(15-25-20)10-8-18-6-3-4-9-24-18/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,26,29)
InChIKey:
RTZITMLJIXOYIG-UHFFFAOYSA-N

Cite this record

CBID:323123 http://www.chembase.cn/molecule-323123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-acetamido-N-(furan-2-ylmethyl)-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
IUPAC Traditional name
7-acetamido-N-(furan-2-ylmethyl)-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
Synonyms
7-(acetylamino)-N-(2-furylmethyl)-N-methyl-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.448631  H Acceptors
H Donor LogD (pH = 5.5) 1.3048476 
LogD (pH = 7.4) 1.6235466  Log P 1.6288879 
Molar Refractivity 117.2364 cm3 Polarizability 44.72273 Å3
Polar Surface Area 93.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.98  LOG S -4.91 
Polar Surface Area 93.26 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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