N3-cycloheptyl-1-cyclopropyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 498160
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)C
• InChI: InChI=1S/C27H33N5O3/c1-16-9-12-22-23(13-16)31-25(30-22)17(2)28-26(34)20-14-32(19-10-11-19)15-21(24(20)33)27(35)29-18-7-5-3-4-6-8-18/h9,12-15,17-19H,3-8,10-11H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: AHUCFTBMRSUKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.644047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.29596
• LogD (pH = 7.4): 3.5359886
• Log P: 3.5402398
• 摩尔折射率: 133.7091 cm^3
• 极化性: 52.349823 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 2.47
• LOG S: -8.45
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6