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

• ChemBase编号: 595347
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(cs1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C19H22N4O3S/c1-11-10-27-17(21-11)9-20-18(25)12-2-7-16-15(8-12)22-19(26)23(16)13-3-5-14(24)6-4-13/h2,7-8,10,13-14,24H,3-6,9H2,1H3,(H,20,25)(H,22,26)/t13-,14-
• InChIKey: QDZSXTPPQMNSSD-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.723314
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2649314
• LogD (pH = 7.4): 1.2650758
• Log P: 1.2650796
• 摩尔折射率: 103.509 cm^3
• 极化性: 38.574615 Å^3
• 极化表面积: 94.56 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: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.92
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4