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

• ChemBase编号: 389708
• 分子式: C24H30ClN3O4
• 平均质量: 459.9657
• 单一同位素质量: 459.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C24H30ClN3O4/c1-5-28(14-17(2)3)24(31)21-16-27(11-12-32-4)15-20(22(21)29)23(30)26-10-9-18-7-6-8-19(25)13-18/h6-8,13,15-16H,2,5,9-12,14H2,1,3-4H3,(H,26,30)
• InChIKey: GYZMOLMWMCWWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7786255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7900503
• LogD (pH = 7.4): 2.7900512
• Log P: 2.7900512
• 摩尔折射率: 126.8034 cm^3
• 极化性: 48.22584 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.96
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9