(2R)-1-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 182634
• 分子式: C23H21FN2O5
• 平均质量: 424.4216432
• 单一同位素质量: 424.14345
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@@H](C(=O)N)CCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H21FN2O5/c1-13-21(14-4-6-15(24)7-5-14)22(28)17-9-8-16(11-19(17)31-13)30-12-20(27)26-10-2-3-18(26)23(25)29/h4-9,11,18H,2-3,10,12H2,1H3,(H2,25,29)/t18-/m1/s1
• InChIKey: KHXJJVDQTAAFKX-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164238544
• PubChem CID: 6568833

理论计算性质

• Acid pKa: 15.1265955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.931859
• LogD (pH = 7.4): 1.931859
• Log P: 1.931859
• 摩尔折射率: 111.1322 cm^3
• 极化性: 42.09262 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds