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

• ChemBase编号: 356105
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1onc(c1)C)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(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H24N4O4/c1-12-9-16(28-22-12)11-23(2)19(26)13-3-8-18-17(10-13)21-20(27)24(18)14-4-6-15(25)7-5-14/h3,8-10,14-15,25H,4-7,11H2,1-2H3,(H,21,27)/t14-,15-
• InChIKey: POQFSALDFYVNTB-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-methyl-N-[(3-methylisoxazol-5-yl)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): 1.0413386
• LogD (pH = 7.4): 1.0413411
• Log P: 1.041343
• 摩尔折射率: 105.1898 cm^3
• 极化性: 38.62393 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: -0.13
• LOG S: -2.83
• 极化表面积: 104.36 Å^2
• 可自由旋转的化学键: 4