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

• ChemBase编号: 780615
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H28ClN3O4/c1-29(16-20-7-4-3-5-8-20)26(33)23-18-30(13-14-34-2)17-22(24(23)31)25(32)28-12-11-19-9-6-10-21(27)15-19/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,32)
• InChIKey: HRNGQXYMTUEKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-benzyl-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: 14.620988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.183105
• LogD (pH = 7.4): 3.1831052
• Log P: 3.1831052
• 摩尔折射率: 133.2227 cm^3
• 极化性: 50.684273 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: 1.81
• LOG S: -6.29
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9