N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanediamide

• ChemBase编号: 376702
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-5-6-15(14(3)9-12)19-17(21)10-18(22)20(4)11-16-13(2)7-8-23-16/h5-9H,10-11H2,1-4H3,(H,19,21)
• InChIKey: YGHFBGYULIHNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.174711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.921213
• LogD (pH = 7.4): 3.9212122
• Log P: 3.921213
• 摩尔折射率: 95.5068 cm^3
• 极化性: 35.474747 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5