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

• ChemBase编号: 474145
• 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(CCCC)C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(CCCC)C
• InChI: InChI=1S/C23H30ClN3O4/c1-4-5-11-26(2)23(30)20-16-27(12-13-31-3)15-19(21(20)28)22(29)25-10-9-17-7-6-8-18(24)14-17/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,25,29)
• InChIKey: PHSJFTOWQZYHSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.653296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7825308
• LogD (pH = 7.4): 2.7825313
• Log P: 2.7825313
• 摩尔折射率: 122.4837 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.81
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8