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

• ChemBase编号: 482049
• 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)NCCc1ccccc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccccc2)c(=O)c(c1)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C26H28ClN3O4/c1-34-15-14-30-17-22(25(32)28-12-10-19-6-3-2-4-7-19)24(31)23(18-30)26(33)29-13-11-20-8-5-9-21(27)16-20/h2-9,16-18H,10-15H2,1H3,(H,28,32)(H,29,33)
• InChIKey: GFFAVSVBRDSZSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2480903
• LogD (pH = 7.4): 3.2480905
• Log P: 3.2480905
• 摩尔折射率: 133.081 cm^3
• 极化性: 50.686306 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.02
• LOG S: -7.81
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 10