N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methoxy-N,5-dimethylthiophene-2-carboxamide

• ChemBase编号: 612692
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: c1(C(=O)N(C(c2c(cc(cc2)OC)OC)C)C)c(cc(s1)C)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(N(C(=O)c1sc(cc1OC)C)C)C
• InChI: InChI=1S/C18H23NO4S/c1-11-9-16(23-6)17(24-11)18(20)19(3)12(2)14-8-7-13(21-4)10-15(14)22-5/h7-10,12H,1-6H3
• InChIKey: ARWAFAKXSMOMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methoxy-N,5-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methoxy-N,5-dimethylthiophene-2-carboxamide
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methoxy-N,5-dimethylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4980147
• LogD (pH = 7.4): 3.4980147
• Log P: 3.4980147
• 摩尔折射率: 95.297 cm^3
• 极化性: 36.280727 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6