N-(2-ethoxyphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]propanediamide

• ChemBase编号: 559973
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)NC(c1ncccc1)COC
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1ccccn1)COC
• InChI: InChI=1S/C19H23N3O4/c1-3-26-17-10-5-4-9-15(17)21-18(23)12-19(24)22-16(13-25-2)14-8-6-7-11-20-14/h4-11,16H,3,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: QPJNOGKURILZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]propanediamide
• IUPAC传统名: N-(2-ethoxyphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-(2-methoxy-1-pyridin-2-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 11.95306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4597805
• LogD (pH = 7.4): 1.4721367
• Log P: 1.4723082
• 摩尔折射率: 97.9181 cm^3
• 极化性: 37.545822 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -0.99
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 9