N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 652997
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C24H24N2O2S/c1-16-11-18-14-19(28-24(18)21(12-16)22-5-3-4-10-25-22)15-26-23(27)13-17-6-8-20(29-2)9-7-17/h3-12,19H,13-15H2,1-2H3,(H,26,27)
• InChIKey: ZZSOYNMWFHKSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.432022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.722419
• LogD (pH = 7.4): 4.728398
• Log P: 4.7284746
• 摩尔折射率: 118.0239 cm^3
• 极化性: 47.022327 Å^3
• 极化表面积: 51.22 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: 4.65
• LOG S: -6.65
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5