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

• ChemBase ID: 322455
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1ccccc1)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)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N3O3/c1-24(14-15-5-3-2-4-6-15)21(27)16-7-12-20-19(13-16)23-22(28)25(20)17-8-10-18(26)11-9-17/h2-7,12-13,17-18,26H,8-11,14H2,1H3,(H,23,28)/t17-,18-
• InChIKey: KAWNYPJABZUCKS-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6254263
• LogD (pH = 7.4): 2.6254244
• Log P: 2.6254263
• Molar Refractivity: 109.2788 cm^3
• Polarizability: 40.808388 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.85
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4