5-acetyl-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 706644
• 分子式: C21H17ClN2O3S
• 平均质量: 412.88928
• 单一同位素质量: 412.06484109
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1sc(cc1)C(=O)C
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H17ClN2O3S/c1-12(25)18-2-3-19(28-18)21(26)24-11-16-9-14-8-15(22)10-17(20(14)27-16)13-4-6-23-7-5-13/h2-8,10,16H,9,11H2,1H3,(H,24,26)
• InChIKey: GBPCLPMJONGSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3827212
• LogD (pH = 7.4): 3.427227
• Log P: 3.4278333
• 摩尔折射率: 108.426 cm^3
• 极化性: 42.564854 Å^3
• 极化表面积: 68.29 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: 3.83
• LOG S: -6.59
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5