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

• ChemBase编号: 795562
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1ccc(cc1)O)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O4/c26-17-6-1-14(2-7-17)11-12-23-21(28)15-3-10-20-19(13-15)24-22(29)25(20)16-4-8-18(27)9-5-16/h1-3,6-7,10,13,16,18,26-27H,4-5,8-9,11-12H2,(H,23,28)(H,24,29)/t16-,18-
• InChIKey: KBAOKJLGBHJCHD-SAABIXHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50433
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.3868032
• LogD (pH = 7.4): 2.3834639
• Log P: 2.386846
• 摩尔折射率: 111.118 cm^3
• 极化性: 41.43173 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.48
• LOG S: -3.8
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 5