1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 768030
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H27N3O3/c1-17-16-21(28)23(24(29)26-14-11-20-9-6-7-13-25-20)18(2)27(17)15-12-19-8-4-5-10-22(19)30-3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,26,29)
• InChIKey: SXRNIJLULNSTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.701673
• LogD (pH = 7.4): 2.7450852
• Log P: 2.7456698
• 摩尔折射率: 119.8062 cm^3
• 极化性: 44.767586 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.76
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7