N-(2,4-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-3-yl)ethyl]ethanediamide

• ChemBase编号: 505480
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(C(=O)Nc1c(cc(cc1)C)C)N(C(c1cnccc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C18H21N3O2/c1-12-7-8-16(13(2)10-12)20-17(22)18(23)21(4)14(3)15-6-5-9-19-11-15/h5-11,14H,1-4H3,(H,20,22)
• InChIKey: GQGAJGKKRODFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-3-yl)ethyl]ethanediamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-3-yl)ethyl]ethanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-(1-pyridin-3-ylethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.565487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6923194
• LogD (pH = 7.4): 2.760193
• Log P: 2.7611783
• 摩尔折射率: 91.2884 cm^3
• 极化性: 34.159702 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 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: -1.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4