N'-(4-methylphenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]propanediamide

• ChemBase编号: 381053
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(CC(=O)NCCc1c(ccs1)C)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1sccc1C
• InChI: InChI=1S/C17H20N2O2S/c1-12-3-5-14(6-4-12)19-17(21)11-16(20)18-9-7-15-13(2)8-10-22-15/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: AGZJNIDEROCUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4727767
• LogD (pH = 7.4): 3.472776
• Log P: 3.4727767
• 摩尔折射率: 90.4343 cm^3
• 极化性: 33.712013 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.98
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6