2,6-dimethyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 339479
• 分子式: C25H22N4O2
• 平均质量: 410.46778
• 单一同位素质量: 410.17427596
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C25H22N4O2/c1-15-6-7-23-21(8-15)22(9-16(2)29-23)25(30)28-13-19-10-17-4-3-5-20(24(17)31-19)18-11-26-14-27-12-18/h3-9,11-12,14,19H,10,13H2,1-2H3,(H,28,30)
• InChIKey: OLDJPZJZKRKVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.188532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3117974
• LogD (pH = 7.4): 3.3173573
• Log P: 3.3174286
• 摩尔折射率: 118.9196 cm^3
• 极化性: 47.577515 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: 4.09
• LOG S: -6.54
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4