2,3,6-trimethyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 539541
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC1Cc3c(O1)c(ccc3)c1ncccn1)c(c(n2)C)C
• InChI: InChI=1S/C26H24N4O2/c1-15-8-9-22-21(12-15)23(16(2)17(3)30-22)26(31)29-14-19-13-18-6-4-7-20(24(18)32-19)25-27-10-5-11-28-25/h4-12,19H,13-14H2,1-3H3,(H,29,31)
• InChIKey: JSTZUGCGKSOQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.489758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4439325
• LogD (pH = 7.4): 4.456952
• Log P: 4.4571204
• 摩尔折射率: 134.2357 cm^3
• 极化性: 48.650154 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: 4.41
• LOG S: -6.56
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4