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

• ChemBase编号: 527483
• 分子式: C22H20ClNO4S
• 平均质量: 429.9165
• 单一同位素质量: 429.08015681
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)cscc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cscc1)OC
• InChI: InChI=1S/C22H20ClNO4S/c1-26-16-3-4-20(27-2)18(10-16)14-7-15-8-17(28-21(15)19(23)9-14)11-24-22(25)13-5-6-29-12-13/h3-7,9-10,12,17H,8,11H2,1-2H3,(H,24,25)
• InChIKey: NAUPYHULKAZTLI-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}thiophene-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• 别名: 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: 14.925695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5076365
• LogD (pH = 7.4): 4.507637
• Log P: 4.507637
• 摩尔折射率: 113.5383 cm^3
• 极化性: 44.76045 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.97
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4