N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 552980
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(cc(ccc1CCNC(=O)CCc1ccncc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)CCc1ccncc1
• InChI: InChI=1S/C18H22N2O3/c1-22-16-5-4-15(17(13-16)23-2)9-12-20-18(21)6-3-14-7-10-19-11-8-14/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,20,21)
• InChIKey: HIHGKBKNTWQSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.3085985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8358499
• LogD (pH = 7.4): 1.9506747
• Log P: 1.9524156
• 摩尔折射率: 88.8226 cm^3
• 极化性: 34.470776 Å^3
• 极化表面积: 60.45 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: 1.46
• LOG S: -1.44
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8