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

• ChemBase编号: 569945
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(F)cccc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-4-2-1-3-14(17)12-23-20(27)13-5-10-19-18(11-13)24-21(28)25(19)15-6-8-16(26)9-7-15/h1-5,10-11,15-16,26H,6-9,12H2,(H,23,27)(H,24,28)/t15-,16-
• InChIKey: AJPHDSHKGPGAOH-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-fluorobenzyl)-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.728059
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.544452
• LogD (pH = 7.4): 2.5444503
• Log P: 2.5444522
• 摩尔折射率: 104.5985 cm^3
• 极化性: 38.669357 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.34
• LOG S: -4.46
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4