N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 831499
• 分子式: C20H25NO4S
• 平均质量: 375.4818
• 单一同位素质量: 375.15042929
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C20H25NO4S/c1-3-23-15-7-4-5-8-16(15)25-14-12-21(2)20(22)19-11-10-18(26-19)17-9-6-13-24-17/h4-5,7-8,10-11,17H,3,6,9,12-14H2,1-2H3
• InChIKey: AAIJKXCNVRQYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5010867
• LogD (pH = 7.4): 3.5010867
• Log P: 3.5010867
• 摩尔折射率: 102.1461 cm^3
• 极化性: 39.33578 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8