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

• ChemBase编号: 860902
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(N(Cc1sccc1)CCOC)CCC(=O)NC1CCCC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)NC1CCCC1)Cc1cccs1
• InChI: InChI=1S/C17H26N2O3S/c1-22-11-10-19(13-15-7-4-12-23-15)17(21)9-8-16(20)18-14-5-2-3-6-14/h4,7,12,14H,2-3,5-6,8-11,13H2,1H3,(H,18,20)
• InChIKey: RXXYMJPSKUTIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.619684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6037408
• LogD (pH = 7.4): 1.6037408
• Log P: 1.6037408
• 摩尔折射率: 90.8307 cm^3
• 极化性: 35.331696 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: 2.16
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9