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

• ChemBase编号: 692648
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CC(CC)C)C
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1)C
• InChI: InChI=1S/C21H26N2O2/c1-4-14(2)11-20(24)23-13-17-12-16-9-15(3)10-18(21(16)25-17)19-7-5-6-8-22-19/h5-10,14,17H,4,11-13H2,1-3H3,(H,23,24)
• InChIKey: BVCSZAZHVCHMBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.728716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.136554
• LogD (pH = 7.4): 4.142533
• Log P: 4.14261
• 摩尔折射率: 98.9206 cm^3
• 极化性: 39.903156 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: 4.36
• LOG S: -5.57
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5