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

• ChemBase编号: 693526
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1CCOCC1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C20H28N4O4/c25-16-4-2-15(3-5-16)24-18-6-1-14(13-17(18)22-20(24)27)19(26)21-7-8-23-9-11-28-12-10-23/h1,6,13,15-16,25H,2-5,7-12H2,(H,21,26)(H,22,27)/t15-,16-
• InChIKey: ZMHGHWPCMMIMQZ-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.13336964
• LogD (pH = 7.4): 0.46087578
• Log P: 0.4774212
• 摩尔折射率: 106.8631 cm^3
• 极化性: 40.117878 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -3.58
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 5