N-(2-methoxyethyl)-N'-phenyl-N-(thiophen-2-ylmethyl)butanediamide

• ChemBase编号: 778947
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(N(Cc1sccc1)CCOC)CCC(=O)Nc1ccccc1
• Canonical SMILES: COCCN(C(=O)CCC(=O)Nc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C18H22N2O3S/c1-23-12-11-20(14-16-8-5-13-24-16)18(22)10-9-17(21)19-15-6-3-2-4-7-15/h2-8,13H,9-12,14H2,1H3,(H,19,21)
• InChIKey: BPDGEXURSMJMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N'-phenyl-N-(thiophen-2-ylmethyl)butanediamide
• IUPAC传统名: N-(2-methoxyethyl)-N'-phenyl-N-(thiophen-2-ylmethyl)succinamide
• 别名: N-(2-methoxyethyl)-N'-phenyl-N-(2-thienylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.18113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2666073
• LogD (pH = 7.4): 2.2666073
• Log P: 2.2666075
• 摩尔折射率: 95.9759 cm^3
• 极化性: 36.417465 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9