(2S)-1-{2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222197
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)N2[C@H](C(=O)N)CCC2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C23H22N2O6/c1-29-19-6-2-4-15-12-17(23(28)31-21(15)19)14-7-9-16(10-8-14)30-13-20(26)25-11-3-5-18(25)22(24)27/h2,4,6-10,12,18H,3,5,11,13H2,1H3,(H2,24,27)/t18-/m0/s1
• InChIKey: ZHGJVAFMORPMSD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278107
• PubChem CID: 39377773

理论计算性质

• Acid pKa: 15.507137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5432922
• LogD (pH = 7.4): 1.5432922
• Log P: 1.5432922
• 摩尔折射率: 111.8204 cm^3
• 极化性: 43.170155 Å^3
• 极化表面积: 108.16 Å^2
• 可自由旋转的化学键: 6
• 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