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

• ChemBase编号: 331146
• 分子式: C24H22ClNO5S
• 平均质量: 471.95318
• 单一同位素质量: 471.09072149
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1csc(c1)C(=O)C)OC
• InChI: InChI=1S/C24H22ClNO5S/c1-13(27)22-9-16(12-32-22)24(28)26-11-18-7-15-6-14(8-20(25)23(15)31-18)19-10-17(29-2)4-5-21(19)30-3/h4-6,8-10,12,18H,7,11H2,1-3H3,(H,26,28)
• InChIKey: MGZKZLSFKXDCKQ-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-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.124611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.197724
• LogD (pH = 7.4): 4.197724
• Log P: 4.197724
• 摩尔折射率: 123.7252 cm^3
• 极化性: 48.527325 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: -7.11
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5