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

• ChemBase编号: 464108
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C26H28N2O3/c1-16-11-21-14-22(15-27-26(29)18-7-9-30-10-8-18)31-25(21)23(12-16)19-5-6-24-20(13-19)4-3-17(2)28-24/h3-6,11-13,18,22H,7-10,14-15H2,1-2H3,(H,27,29)
• InChIKey: GNROMDSLQPUNEH-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}oxane-4-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: 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

Provided by Chembridge

• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.32

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.631505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6799774
• LogD (pH = 7.4): 3.8058937
• Log P: 3.8077703
• 摩尔折射率: 120.3355 cm^3
• 极化性: 49.15736 Å^3
• 极化表面积: 60.45 Å^2