N-(3-ethoxypropyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 490243
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCCOCC)CCc1ccccc1
• Canonical SMILES: CCOCCCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C26H31N3O3/c1-3-32-17-9-16-28-26(31)25-23(14-13-21-10-5-4-6-11-21)29(20(2)18-24(25)30)19-22-12-7-8-15-27-22/h4-8,10-12,15,18H,3,9,13-14,16-17,19H2,1-2H3,(H,28,31)
• InChIKey: VRFYMIREZUETSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(3-ethoxypropyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.310843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.106512
• LogD (pH = 7.4): 3.123658
• Log P: 3.1238813
• 摩尔折射率: 129.1535 cm^3
• 极化性: 48.467125 Å^3
• 极化表面积: 71.53 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: 1.95
• LOG S: -6.23
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9