N3-[2-(3-chlorophenyl)ethyl]-N5-cycloheptyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 522972
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C25H32ClN3O4/c1-33-14-13-29-16-21(24(31)27-12-11-18-7-6-8-19(26)15-18)23(30)22(17-29)25(32)28-20-9-4-2-3-5-10-20/h6-8,15-17,20H,2-5,9-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: WGOZCLLAZLOYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4787948
• LogD (pH = 7.4): 3.4787953
• Log P: 3.4787953
• 摩尔折射率: 129.3286 cm^3
• 极化性: 49.58622 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -7.48
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8