N-[1-(2-chlorophenyl)cyclopropyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 757638
• Molecular Formular: C18H16ClN3O
• Molecular Mass: 325.79214
• Monoisotopic Mass: 325.09818983
• SMILES: C1(NC(=O)c2cc3ncn(c3cc2)C)(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O/c1-22-11-20-15-10-12(6-7-16(15)22)17(23)21-18(8-9-18)13-4-2-3-5-14(13)19/h2-7,10-11H,8-9H2,1H3,(H,21,23)
• InChIKey: ZNBXKPYKJHVMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chlorophenyl)cyclopropyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-chlorophenyl)cyclopropyl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[1-(2-chlorophenyl)cyclopropyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.203073
• LogD (pH = 7.4): 3.2743356
• Log P: 3.2753475
• Molar Refractivity: 90.3585 cm^3
• Polarizability: 35.490395 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -3.85
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3