N-(2,4-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-2-yl)propan-2-yl]ethanediamide

• ChemBase编号: 448173
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(C(=O)Nc1c(cc(cc1)C)C)N(C(Cc1ncccc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-13-8-9-17(14(2)11-13)21-18(23)19(24)22(4)15(3)12-16-7-5-6-10-20-16/h5-11,15H,12H2,1-4H3,(H,21,23)
• InChIKey: ITOHOEZLWIEZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-2-yl)propan-2-yl]ethanediamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-2-yl)propan-2-yl]ethanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.568042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0364068
• LogD (pH = 7.4): 3.0790606
• Log P: 3.079663
• 摩尔折射率: 95.4656 cm^3
• 极化性: 36.004047 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.31
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5