N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 377847
• 分子式: C23H17ClN4O2
• 平均质量: 416.85968
• 单一同位素质量: 416.10400348
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)c1nc2c(cc1)cccc2)c1ncccn1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H17ClN4O2/c24-16-10-15-11-17(30-21(15)18(12-16)22-25-8-3-9-26-22)13-27-23(29)20-7-6-14-4-1-2-5-19(14)28-20/h1-10,12,17H,11,13H2,(H,27,29)
• InChIKey: NWDHELLHWVDXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-2-carboxamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.98039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2080636
• LogD (pH = 7.4): 4.20808
• Log P: 4.2080803
• 摩尔折射率: 123.9946 cm^3
• 极化性: 45.195156 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.39
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4