1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 830600
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC1CCOCC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCC1CCOCC1
• InChI: InChI=1S/C24H33N3O3/c28-23(25-15-17-10-12-30-13-11-17)19-8-9-21-22(14-19)26(16-18-6-7-18)24(29)27(21)20-4-2-1-3-5-20/h8-9,14,17-18,20H,1-7,10-13,15-16H2,(H,25,28)
• InChIKey: TXZPFQIMVPGAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.311359
• LogD (pH = 7.4): 3.3113592
• Log P: 3.3113592
• Molar Refractivity: 116.4514 cm^3
• Polarizability: 44.568233 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -6.67
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 6