5-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 586925
• 分子式: C14H17ClN2OS2
• 平均质量: 328.88058
• 单一同位素质量: 328.04708285
• SMILES: c1(C(=O)N(Cc2cscc2)CCN(C)C)sc(cc1)Cl
• Canonical SMILES: CN(CCN(C(=O)c1ccc(s1)Cl)Cc1cscc1)C
• InChI: InChI=1S/C14H17ClN2OS2/c1-16(2)6-7-17(9-11-5-8-19-10-11)14(18)12-3-4-13(15)20-12/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: GWFUPXMWZHCHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(3-thienylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6238581
• LogD (pH = 7.4): 2.3793225
• Log P: 3.4777198
• 摩尔折射率: 85.5219 cm^3
• 极化性: 32.781246 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6