6-methoxy-N,3-dimethyl-N-[2-(phenylsulfanyl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 693121
• 分子式: C20H21NO3S
• 平均质量: 355.45064
• 单一同位素质量: 355.12421454
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C20H21NO3S/c1-14-17-10-9-15(23-3)13-18(17)24-19(14)20(22)21(2)11-12-25-16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: NHJOCUXEYIUAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-[2-(phenylsulfanyl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-[2-(phenylsulfanyl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-[2-(phenylthio)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8763654
• LogD (pH = 7.4): 3.8763654
• Log P: 3.8763654
• 摩尔折射率: 102.2039 cm^3
• 极化性: 39.995567 Å^3
• 极化表面积: 42.68 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: 3.31
• LOG S: -4.62
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6