N-(3,5-dimethylphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 389294
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-4-22(13-16-5-7-20-8-6-16)19(24)12-18(23)21-17-10-14(2)9-15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,21,23)
• InChIKey: ZYFRXJAHMTUHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.107298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5244417
• LogD (pH = 7.4): 2.632425
• Log P: 2.6340456
• 摩尔折射率: 96.1674 cm^3
• 极化性: 36.002117 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6