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

• ChemBase编号: 540686
• 分子式: C22H24ClNO5
• 平均质量: 417.88266
• 单一同位素质量: 417.13430055
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1COCC1)OC
• InChI: InChI=1S/C22H24ClNO5/c1-26-16-3-4-20(27-2)18(10-16)14-7-15-8-17(29-21(15)19(23)9-14)11-24-22(25)13-5-6-28-12-13/h3-4,7,9-10,13,17H,5-6,8,11-12H2,1-2H3,(H,24,25)
• InChIKey: GMQHLKQMGASEPL-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}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.356406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.005365
• LogD (pH = 7.4): 3.005365
• Log P: 3.0053651
• 摩尔折射率: 109.7577 cm^3
• 极化性: 44.05063 Å^3
• 极化表面积: 66.02 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.92
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4