N-[(4-methylphenyl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 592123
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ccc(cc1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-2-4-15(5-3-14)13-23-21(27)16-6-11-20-19(12-16)24-22(28)25(20)17-7-9-18(26)10-8-17/h2-6,11-12,17-18,26H,7-10,13H2,1H3,(H,23,27)(H,24,28)/t17-,18-
• InChIKey: VXOITYLREYXKQI-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-N-(4-methylbenzyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7303915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9151714
• LogD (pH = 7.4): 2.9151697
• Log P: 2.9151716
• Molar Refractivity: 109.4233 cm^3
• Polarizability: 40.732098 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.75
• LOG S: -4.72
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4