N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase编号: 710554
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCC)C
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-3-6-18(22)21-12-15-11-14-9-13(2)10-16(19(14)23-15)17-7-4-5-8-20-17/h4-5,7-10,15H,3,6,11-12H2,1-2H3,(H,21,22)
• InChIKey: JIILCJRWZMSMKF-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}butanamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.644633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.404966
• LogD (pH = 7.4): 3.4109452
• Log P: 3.4110222
• 摩尔折射率: 89.771 cm^3
• 极化性: 36.21171 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: 3.43
• LOG S: -4.71
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3