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

• ChemBase编号: 621152
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C21H24N4O3/c1-15(26)24-9-11-25(12-10-24)20-17(5-3-8-22-20)14-23-21(27)18-6-2-4-16-7-13-28-19(16)18/h2-6,8H,7,9-14H2,1H3,(H,23,27)
• InChIKey: HAHJPCCZZLHMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5333583
• LogD (pH = 7.4): 1.1900811
• Log P: 1.2130954
• 摩尔折射率: 107.325 cm^3
• 极化性: 39.934837 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4