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

• ChemBase编号: 408560
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C19H22N2O3/c1-13-5-4-9-20-18(13)16-7-3-6-14-11-15(24-19(14)16)12-21-17(22)8-10-23-2/h3-7,9,15H,8,10-12H2,1-2H3,(H,21,22)
• InChIKey: RGNHQGUSIWRNNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3104036
• LogD (pH = 7.4): 2.3285718
• Log P: 2.3288088
• 摩尔折射率: 91.6959 cm^3
• 极化性: 36.8847 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5