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

• ChemBase编号: 755916
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1sccc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H21N3O3S/c23-14-6-4-13(5-7-14)22-17-8-3-12(10-16(17)21-19(22)25)18(24)20-11-15-2-1-9-26-15/h1-3,8-10,13-14,23H,4-7,11H2,(H,20,24)(H,21,25)/t13-,14-
• InChIKey: STCQTIYFHAACJR-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727054
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3146315
• LogD (pH = 7.4): 2.3146296
• Log P: 2.3146317
• 摩尔折射率: 101.272 cm^3
• 极化性: 37.66442 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: 1.97
• LOG S: -4.04
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4