(2S)-N-(3-chloro-4-fluorophenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 195316
• 分子式: C21H18ClFN2O6
• 平均质量: 448.8288232
• 单一同位素质量: 448.08374221
• SMILES: C1(N2[C@H](C(=O)Nc3cc(c(cc3)F)Cl)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H18ClFN2O6/c1-29-15-7-4-11-17(18(15)30-2)21(28)31-20(11)25-14(6-8-16(25)26)19(27)24-10-3-5-13(23)12(22)9-10/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,24,27)/t14-,20?/m0/s1
• InChIKey: KIUQTSMOBBDGDQ-PVCZSOGJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(3-chloro-4-fluorophenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(3-chloro-4-fluorophenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251226
• PubChem CID: 16398554

理论计算性质

• Acid pKa: 13.27688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8820155
• LogD (pH = 7.4): 2.882015
• Log P: 2.8820155
• 摩尔折射率: 108.6159 cm^3
• 极化性: 41.31499 Å^3
• 极化表面积: 94.17 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: L-isomer
• 分类: Derivatives & analogs of Natural Compounds