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

• ChemBase编号: 861789
• 分子式: C23H23ClN2O4S
• 平均质量: 458.95772
• 单一同位素质量: 458.10670591
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1csc(n1)C)OC
• InChI: InChI=1S/C23H23ClN2O4S/c1-13-26-16(12-31-13)9-22(27)25-11-18-7-15-6-14(8-20(24)23(15)30-18)19-10-17(28-2)4-5-21(19)29-3/h4-6,8,10,12,18H,7,9,11H2,1-3H3,(H,25,27)
• InChIKey: RWZGVLZZYBWUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-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: 14.170855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8737102
• LogD (pH = 7.4): 3.8750508
• Log P: 3.8750682
• 摩尔折射率: 119.761 cm^3
• 极化性: 47.695404 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.68
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5