N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 820259
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCO1)CCN1CCCCCC1
• InChI: InChI=1S/C19H30N2O2S/c1-2-21(14-13-20-11-5-3-4-6-12-20)19(22)18-10-9-17(24-18)16-8-7-15-23-16/h9-10,16H,2-8,11-15H2,1H3
• InChIKey: LGELZQDANAUKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54335785
• LogD (pH = 7.4): 2.3091745
• Log P: 3.3282876
• 摩尔折射率: 99.8928 cm^3
• 极化性: 38.37316 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6