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

• ChemBase编号: 577028
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCCN1CCOCC1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C21H30N4O4/c26-17-5-3-16(4-6-17)25-19-7-2-15(14-18(19)23-21(25)28)20(27)22-8-1-9-24-10-12-29-13-11-24/h2,7,14,16-17,26H,1,3-6,8-13H2,(H,22,27)(H,23,28)/t16-,17-
• InChIKey: UTKTVSPOZMSCDO-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9472241
• LogD (pH = 7.4): 0.3990446
• Log P: 0.53738093
• 摩尔折射率: 111.7285 cm^3
• 极化性: 41.951775 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -2.8
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 6