N'-(2-methoxyethyl)-N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 565038
• 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(C)cccc1)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O3/c1-15-5-3-4-6-17(15)21-18(23)13-19(24)22(11-12-25-2)14-16-7-9-20-10-8-16/h3-10H,11-14H2,1-2H3,(H,21,23)
• InChIKey: YENQIOMPHHUVKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.120558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6072373
• LogD (pH = 7.4): 1.7152203
• Log P: 1.7168407
• 摩尔折射率: 97.4211 cm^3
• 极化性: 36.77707 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: 1.06
• LOG S: -1.3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8