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

• ChemBase编号: 498700
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)CNC(=O)C)C
• Canonical SMILES: O=C(CNC(=O)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H25N3O3/c1-14-8-19-11-20(12-26-23(29)13-25-16(3)28)30-24(19)21(9-14)17-6-7-22-18(10-17)5-4-15(2)27-22/h4-10,20H,11-13H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: SLQIHQJSGQFIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-acetamido-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: N~2~-acetyl-N~1~-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.90458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1536884
• LogD (pH = 7.4): 2.2796035
• Log P: 2.2814813
• 摩尔折射率: 114.3883 cm^3
• 极化性: 46.69626 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.6
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5