3-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase编号: 381885
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1)C
• InChI: InChI=1S/C19H22N2O2/c1-13(2)10-18(22)21-12-16-11-15-4-3-5-17(19(15)23-16)14-6-8-20-9-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,21,22)
• InChIKey: RIIZWXKRWIHQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC传统名: 3-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: 3-methyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.588328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7463431
• LogD (pH = 7.4): 2.798058
• Log P: 2.7987695
• 摩尔折射率: 89.6504 cm^3
• 极化性: 36.28753 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: 3.12
• LOG S: -4.92
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4