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

• ChemBase编号: 552476
• 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)NCc1cc(ccc1)C
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C26H28ClN3O4/c1-18-5-3-7-20(13-18)15-29-26(33)23-17-30(11-12-34-2)16-22(24(23)31)25(32)28-10-9-19-6-4-8-21(27)14-19/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: YQRWMMIZFRMFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.452487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4728503
• LogD (pH = 7.4): 3.4728506
• Log P: 3.4728506
• 摩尔折射率: 133.3672 cm^3
• 极化性: 50.608288 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.39
• LOG S: -7.93
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9