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

• ChemBase编号: 520719
• 分子式: C24H22ClNO5S
• 平均质量: 471.95318
• 单一同位素质量: 471.09072149
• SMILES: s1c(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)ccc1C(=O)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccc(s1)C(=O)C)OC
• InChI: InChI=1S/C24H22ClNO5S/c1-13(27)21-6-7-22(32-21)24(28)26-12-17-9-15-8-14(10-19(25)23(15)31-17)18-11-16(29-2)4-5-20(18)30-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,26,28)
• InChIKey: PZRLXYXAANJJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.330163
• LogD (pH = 7.4): 4.3301625
• Log P: 4.330163
• 摩尔折射率: 123.5093 cm^3
• 极化性: 48.53294 Å^3
• 极化表面积: 73.86 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: 4.74
• LOG S: -7.25
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5