N-(2-ethoxyphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 742588
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H23N3O3/c1-3-22(14-15-9-11-20-12-10-15)19(24)13-18(23)21-16-7-5-6-8-17(16)25-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)
• InChIKey: UHXLIEMHEOWQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• IUPAC传统名: N-(2-ethoxyphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• 别名: N'-(2-ethoxyphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.158452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6967355
• LogD (pH = 7.4): 1.8047127
• Log P: 1.8063395
• 摩尔折射率: 97.2968 cm^3
• 极化性: 36.837635 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: 1.39
• LOG S: -1.58
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8