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

• ChemBase编号: 358797
• 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(Cc1nocc1)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(Cc1nocc1)C
• InChI: InChI=1S/C19H22N4O4/c1-22(11-13-8-9-27-21-13)18(25)12-2-7-17-16(10-12)20-19(26)23(17)14-3-5-15(24)6-4-14/h2,7-10,14-15,24H,3-6,11H2,1H3,(H,20,26)/t14-,15-
• InChIKey: FYTGMKFIMGGJPA-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0714434
• LogD (pH = 7.4): 1.0714417
• Log P: 1.0714436
• 摩尔折射率: 100.1986 cm^3
• 极化性: 36.87031 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