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

• ChemBase编号: 795467
• 分子式: C23H28ClN3O4
• 平均质量: 445.93912
• 单一同位素质量: 445.17683407
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H28ClN3O4/c1-31-12-11-27-14-19(22(29)25-10-9-16-5-4-6-17(24)13-16)21(28)20(15-27)23(30)26-18-7-2-3-8-18/h4-6,13-15,18H,2-3,7-12H2,1H3,(H,25,29)(H,26,30)
• InChIKey: WXBOVEBRZQNGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5896575
• LogD (pH = 7.4): 2.589658
• Log P: 2.589658
• 摩尔折射率: 120.1266 cm^3
• 极化性: 45.915413 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: 1.39
• LOG S: -6.93
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8