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

• ChemBase编号: 500966
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)C1COCC1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)C1CCOC1
• InChI: InChI=1S/C25H26N2O3/c1-15-9-20-12-21(13-26-25(28)19-7-8-29-14-19)30-24(20)22(10-15)17-5-6-23-18(11-17)4-3-16(2)27-23/h3-6,9-11,19,21H,7-8,12-14H2,1-2H3,(H,26,28)
• InChIKey: JROTYYNKBRDMTJ-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}oxolane-3-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.558238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3913164
• LogD (pH = 7.4): 3.5172327
• Log P: 3.519109
• 摩尔折射率: 115.5805 cm^3
• 极化性: 47.31114 Å^3
• 极化表面积: 60.45 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: 4.17
• LOG S: -6.25
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4