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

• ChemBase编号: 654986
• 分子式: C23H20ClN3O2S
• 平均质量: 437.9418
• 单一同位素质量: 437.09647558
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)Cc1nc(sc1)C)Cl
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H20ClN3O2S/c1-13-27-18(12-30-13)10-22(28)26-11-19-8-16-7-17(24)9-20(23(16)29-19)14-2-3-21-15(6-14)4-5-25-21/h2-7,9,12,19,25H,8,10-11H2,1H3,(H,26,28)
• InChIKey: HGNPSLMSJQZUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-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: 14.624837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2878146
• LogD (pH = 7.4): 4.2891555
• Log P: 4.2891726
• 摩尔折射率: 117.9211 cm^3
• 极化性: 47.81962 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 4.47
• LOG S: -7.5
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5