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

• ChemBase编号: 701209
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C23H30ClN3O4/c1-16(2)13-26(3)23(30)20-15-27(10-11-31-4)14-19(21(20)28)22(29)25-9-8-17-6-5-7-18(24)12-17/h5-7,12,14-16H,8-11,13H2,1-4H3,(H,25,29)
• InChIKey: YNBNGIWSSRAULC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7613735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7029347
• LogD (pH = 7.4): 2.7029355
• Log P: 2.7029355
• 摩尔折射率: 122.3543 cm^3
• 极化性: 46.634895 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.53
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8