6-methoxy-N,3-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 765642
• 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(Cc1cc(SC)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C20H21NO3S/c1-13-17-9-8-15(23-3)11-18(17)24-19(13)20(22)21(2)12-14-6-5-7-16(10-14)25-4/h5-11H,12H2,1-4H3
• InChIKey: HNERKGOVOCKJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-[3-(methylthio)benzyl]-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): 4.058803
• LogD (pH = 7.4): 4.058803
• Log P: 4.058803
• 摩尔折射率: 102.5243 cm^3
• 极化性: 39.990036 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5