N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 347799
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H31N5O3/c1-30(16-23-28-21-10-6-7-11-22(21)29-23)26(34)20-15-31(18-12-13-18)14-19(24(20)32)25(33)27-17-8-4-2-3-5-9-17/h6-7,10-11,14-15,17-18H,2-5,8-9,12-13,16H2,1H3,(H,27,33)(H,28,29)
• InChIKey: BEMLOPKXFNAWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N'-cycloheptyl-1-cyclopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.469039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5572968
• LogD (pH = 7.4): 2.6798644
• Log P: 2.6817303
• 摩尔折射率: 129.0707 cm^3
• 极化性: 50.5879 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -6.64
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6