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

• ChemBase编号: 377793
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(oc2c(c1)cccc2C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-5-3-6-16-13-18(27-19(15)16)21(26)23-14-17-7-4-8-22-20(17)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
• InChIKey: RXJOUPHZGYYKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70107627
• LogD (pH = 7.4): 2.3873777
• Log P: 2.6965299
• 摩尔折射率: 107.0408 cm^3
• 极化性: 40.99334 Å^3
• 极化表面积: 61.61 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: 2.92
• LOG S: -4.35
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4