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

• ChemBase编号: 462975
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)[C@@H](NC(=O)C)C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C)C
• InChI: InChI=1S/C25H27N3O3/c1-14-9-20-12-21(13-26-25(30)16(3)28-17(4)29)31-24(20)22(10-14)18-7-8-23-19(11-18)6-5-15(2)27-23/h5-11,16,21H,12-13H2,1-4H3,(H,26,30)(H,28,29)/t16-,21?/m0/s1
• InChIKey: CXXJKBJMLNYPFH-BJQOMGFOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.692713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7224529
• LogD (pH = 7.4): 2.848367
• Log P: 2.8502455
• 摩尔折射率: 118.8822 cm^3
• 极化性: 48.54192 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: 3.69
• LOG S: -5.71
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5