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

• ChemBase编号: 683719
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C24H24N2O2S/c1-16-6-11-22(25-14-16)21-5-3-4-18-13-19(28-24(18)21)15-26-23(27)12-17-7-9-20(29-2)10-8-17/h3-11,14,19H,12-13,15H2,1-2H3,(H,26,27)
• InChIKey: OMYOTFHNBVVRMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.712973
• LogD (pH = 7.4): 4.728276
• Log P: 4.7284746
• 摩尔折射率: 118.0239 cm^3
• 极化性: 47.02207 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: 4.66
• LOG S: -6.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5