N3-cycloheptyl-1-cyclopropyl-N5-[(2,3-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 817393
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1c(c(OC)ccc1)OC)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C26H33N3O5/c1-33-22-11-7-8-17(24(22)34-2)14-27-25(31)20-15-29(19-12-13-19)16-21(23(20)30)26(32)28-18-9-5-3-4-6-10-18/h7-8,11,15-16,18-19H,3-6,9-10,12-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: MIPODQUKXYCDTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.555113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7832866
• LogD (pH = 7.4): 2.783287
• Log P: 2.783287
• 摩尔折射率: 128.8629 cm^3
• 极化性: 49.489784 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -6.37
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6