(2S)-1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 491570
• 分子式: C25H27FN2O4
• 平均质量: 438.4912832
• 单一同位素质量: 438.19548557
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@H]1N(C(=O)C)CCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C25H27FN2O4/c1-14-9-18-11-19(13-27-25(31)23-5-4-8-28(23)16(3)30)32-24(18)21(10-14)20-12-17(15(2)29)6-7-22(20)26/h6-7,9-10,12,19,23H,4-5,8,11,13H2,1-3H3,(H,27,31)/t19?,23-/m0/s1
• InChIKey: RQOJARAVKGLFAP-BVHINDKJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.512326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5342357
• LogD (pH = 7.4): 2.5342357
• Log P: 2.5342357
• 摩尔折射率: 118.6777 cm^3
• 极化性: 46.485558 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5