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

• ChemBase编号: 459984
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C26H25N3O2S/c1-15-8-20-11-22(13-27-25(30)12-21-14-32-17(3)29-21)31-26(20)23(9-15)18-6-7-24-19(10-18)5-4-16(2)28-24/h4-10,14,22H,11-13H2,1-3H3,(H,27,30)
• InChIKey: SMEATYKVADXHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.263875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2596617
• LogD (pH = 7.4): 4.3869185
• Log P: 4.388812
• 摩尔折射率: 125.5838 cm^3
• 极化性: 50.92975 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 4.51
• LOG S: -8.03
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5