N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 851098
• 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(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCN(C(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C20H25NO4S/c1-21(11-10-14-6-7-15(23-2)17(13-14)24-3)20(22)19-9-8-18(26-19)16-5-4-12-25-16/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: FDMMDZLEKLDVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3556921
• LogD (pH = 7.4): 3.3556921
• Log P: 3.3556921
• 摩尔折射率: 102.6761 cm^3
• 极化性: 39.333324 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.19
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7