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

• ChemBase编号: 465693
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)C1CC(OCC1)(C)C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C28H32N2O3/c1-17-11-22-14-23(16-29-27(31)21-9-10-32-28(3,4)15-21)33-26(22)24(12-17)19-7-8-25-20(13-19)6-5-18(2)30-25/h5-8,11-13,21,23H,9-10,14-16H2,1-4H3,(H,29,31)
• InChIKey: UIELHFRKHGVJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.699356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.377129
• LogD (pH = 7.4): 4.5030456
• Log P: 4.504922
• 摩尔折射率: 129.3925 cm^3
• 极化性: 52.84997 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: 4.62
• LOG S: -7.46
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4