N-(3,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)propanediamide

• ChemBase编号: 846116
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-4-8-23(14-17-6-5-7-21-13-17)20(25)12-19(24)22-18-10-15(2)9-16(3)11-18/h4-7,9-11,13H,1,8,12,14H2,2-3H3,(H,22,24)
• InChIKey: NTCCXPYOVXANAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)propanediamide
• 别名: N-allyl-N'-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.095444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.936225
• LogD (pH = 7.4): 3.007477
• Log P: 3.0084875
• 摩尔折射率: 100.5815 cm^3
• 极化性: 37.60383 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: 2.62
• LOG S: -2.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7