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

• ChemBase编号: 821555
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1sccc1C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H20N2O2S/c1-12-4-6-14(7-5-12)18-16(20)10-17(21)19(3)11-15-13(2)8-9-22-15/h4-9H,10-11H2,1-3H3,(H,18,20)
• InChIKey: PVCMDMGPSDVSFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.160384
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4077914
• LogD (pH = 7.4): 3.4077907
• Log P: 3.4077914
• 摩尔折射率: 90.4656 cm^3
• 极化性: 33.711624 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: 2.73
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5