3-chloro-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 338912
• 分子式: C13H19ClN2OS
• 平均质量: 286.82076
• 单一同位素质量: 286.09066192
• SMILES: c1(C(=O)N(CCN2CCCC2)CC)c(ccs1)Cl
• Canonical SMILES: CCN(C(=O)c1sccc1Cl)CCN1CCCC1
• InChI: InChI=1S/C13H19ClN2OS/c1-2-16(9-8-15-6-3-4-7-15)13(17)12-11(14)5-10-18-12/h5,10H,2-4,6-9H2,1H3
• InChIKey: BDWZDBAYZIEDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-ethyl-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.108957335
• LogD (pH = 7.4): 1.8723261
• Log P: 2.5694141
• 摩尔折射率: 76.9332 cm^3
• 极化性: 29.285429 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.3
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5