N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(thiophen-2-ylmethyl)propanediamide

• ChemBase编号: 853371
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(CC(=O)Nc1cc(ccc1)C)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1cccc(c1)C)Cc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c1-14-5-3-6-15(11-14)19-17(21)12-18(22)20(8-9-23-2)13-16-7-4-10-24-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,19,21)
• InChIKey: MGDRSXROLVMIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(thiophen-2-ylmethyl)propanediamide
• IUPAC传统名: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(thiophen-2-ylmethyl)propanediamide
• 别名: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-(2-thienylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.095663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8473945
• LogD (pH = 7.4): 2.8473938
• Log P: 2.8473945
• 摩尔折射率: 96.4679 cm^3
• 极化性: 36.341805 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8