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

• ChemBase编号: 407601
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)C1CCC1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)C1CCC1
• InChI: InChI=1S/C25H26N2O2/c1-15-10-20-13-21(14-26-25(28)17-4-3-5-17)29-24(20)22(11-15)18-8-9-23-19(12-18)7-6-16(2)27-23/h6-12,17,21H,3-5,13-14H2,1-2H3,(H,26,28)
• InChIKey: BBTWZPJQSJRKBE-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.693233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4833364
• LogD (pH = 7.4): 4.609253
• Log P: 4.6111293
• 摩尔折射率: 113.585 cm^3
• 极化性: 46.660366 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4