N-(2,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)propanediamide

• ChemBase编号: 675369
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(CC(=O)Nc1c(ccc(c1)C)C)N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1cc(C)ccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-4-11-23(14-17-7-5-6-10-21-17)20(25)13-19(24)22-18-12-15(2)8-9-16(18)3/h4-10,12H,1,11,13-14H2,2-3H3,(H,22,24)
• InChIKey: GWXCKXKOMKRKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)propanediamide
• 别名: N-allyl-N'-(2,5-dimethylphenyl)-N-(pyridin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.111509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0722868
• LogD (pH = 7.4): 3.0897312
• Log P: 3.0899594
• 摩尔折射率: 100.0593 cm^3
• 极化性: 37.604874 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7