N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 399932
• 分子式: C25H22N4O2
• 平均质量: 410.46778
• 单一同位素质量: 410.17427596
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)c1nccnc1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)c1cnccn1
• InChI: InChI=1S/C25H22N4O2/c1-15-9-19-12-20(13-28-25(30)23-14-26-7-8-27-23)31-24(19)21(10-15)17-5-6-22-18(11-17)4-3-16(2)29-22/h3-11,14,20H,12-13H2,1-2H3,(H,28,30)
• InChIKey: JXOZCYRSSCOZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0636516
• LogD (pH = 7.4): 3.1895676
• Log P: 3.1914444
• 摩尔折射率: 117.5695 cm^3
• 极化性: 47.56858 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: 4.49
• LOG S: -7.14
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4