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

• ChemBase编号: 528849
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1oncc1)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)N(Cc1ccno1)C
• InChI: InChI=1S/C19H22N4O4/c1-22(11-15-8-9-20-27-15)18(25)12-2-7-17-16(10-12)21-19(26)23(17)13-3-5-14(24)6-4-13/h2,7-10,13-14,24H,3-6,11H2,1H3,(H,21,26)/t13-,14-
• InChIKey: VRYLQAVZRQRDIM-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90997237
• LogD (pH = 7.4): 0.90997094
• Log P: 0.90997285
• 摩尔折射率: 100.5983 cm^3
• 极化性: 36.870296 Å^3
• 极化表面积: 98.91 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: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.27
• 极化表面积: 104.36 Å^2
• 可自由旋转的化学键: 4