N-(2-methoxyethyl)-N'-(4-methylphenyl)-N-(thiophen-2-ylmethyl)ethanediamide

• ChemBase编号: 753658
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=O)(C(=O)N(Cc1sccc1)CCOC)Nc1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)C(=O)Nc1ccc(cc1)C)Cc1cccs1
• InChI: InChI=1S/C17H20N2O3S/c1-13-5-7-14(8-6-13)18-16(20)17(21)19(9-10-22-2)12-15-4-3-11-23-15/h3-8,11H,9-10,12H2,1-2H3,(H,18,20)
• InChIKey: PJRFXTJSVBMARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N'-(4-methylphenyl)-N-(thiophen-2-ylmethyl)ethanediamide
• IUPAC传统名: N-(2-methoxyethyl)-N'-(4-methylphenyl)-N-(thiophen-2-ylmethyl)ethanediamide
• 别名: N-(2-methoxyethyl)-N'-(4-methylphenyl)-N-(2-thienylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.459219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9147599
• LogD (pH = 7.4): 2.914724
• Log P: 2.91476
• 摩尔折射率: 91.9187 cm^3
• 极化性: 34.50442 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7