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

• ChemBase编号: 548183
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C18H20N2O2S/c1-12-5-4-8-19-17(12)15-7-3-6-13-9-14(22-18(13)15)10-20-16(21)11-23-2/h3-8,14H,9-11H2,1-2H3,(H,20,21)
• InChIKey: XDYFOGVKNHNWTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3680725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8610868
• LogD (pH = 7.4): 2.8792553
• Log P: 2.8794923
• 摩尔折射率: 93.0233 cm^3
• 极化性: 37.422844 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.81
• LOG S: -4.75
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4