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

• ChemBase编号: 454117
• 分子式: C22H23ClN2O5
• 平均质量: 430.88142
• 单一同位素质量: 430.12954953
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1NC(=O)CC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCC(=O)N1)OC
• InChI: InChI=1S/C22H23ClN2O5/c1-28-14-3-5-19(29-2)16(10-14)12-7-13-8-15(30-21(13)17(23)9-12)11-24-22(27)18-4-6-20(26)25-18/h3,5,7,9-10,15,18H,4,6,8,11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: FMMDFYSOPKYTIB-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}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxoprolinamide

理论计算性质

JChem

• Acid pKa: 10.531724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.206693
• LogD (pH = 7.4): 2.2064126
• Log P: 2.2066965
• 摩尔折射率: 111.2061 cm^3
• 极化性: 44.580784 Å^3
• 极化表面积: 85.89 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: 2
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 4