N-(2-hydroxyethyl)-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 765410
• 分子式: C20H21NO3S
• 平均质量: 355.45064
• 单一同位素质量: 355.12421454
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1cc2cc(oc2cc1)C
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)cc(o2)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H21NO3S/c1-14-11-17-12-16(5-8-19(17)24-14)20(23)21(9-10-22)13-15-3-6-18(25-2)7-4-15/h3-8,11-12,22H,9-10,13H2,1-2H3
• InChIKey: HVYOXEAMDUJKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1-benzofuran-5-carboxamide
• 别名: N-(2-hydroxyethyl)-2-methyl-N-[4-(methylthio)benzyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2925112
• LogD (pH = 7.4): 3.2925112
• Log P: 3.2925112
• 摩尔折射率: 102.5844 cm^3
• 极化性: 39.924564 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6