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

• ChemBase编号: 789597
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nnc(o1)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(Cc1nnc(o1)C)C
• InChI: InChI=1S/C19H23N5O4/c1-11-21-22-17(28-11)10-23(2)18(26)12-3-8-16-15(9-12)20-19(27)24(16)13-4-6-14(25)7-5-13/h3,8-9,13-14,25H,4-7,10H2,1-2H3,(H,20,27)/t13-,14-
• InChIKey: SQNOYHCWWFNYEZ-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19690292
• LogD (pH = 7.4): -0.1969047
• Log P: -0.1969028
• 摩尔折射率: 103.9721 cm^3
• 极化性: 37.7939 Å^3
• 极化表面积: 111.8 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: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -3.06
• 极化表面积: 117.25 Å^2
• 可自由旋转的化学键: 4