(2S)-1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222382
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C(=O)COc2c3c(cc(=O)oc3cc(c2)C)CCC)[C@H](C(=O)N)CCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@H]1C(=O)N)cc(c2)C
• InChI: InChI=1S/C20H24N2O5/c1-3-5-13-10-18(24)27-16-9-12(2)8-15(19(13)16)26-11-17(23)22-7-4-6-14(22)20(21)25/h8-10,14H,3-7,11H2,1-2H3,(H2,21,25)/t14-/m0/s1
• InChIKey: XAPCJSOBXPBLRQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278292
• PubChem CID: 39378035

理论计算性质

• Acid pKa: 15.164846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.734829
• LogD (pH = 7.4): 1.734829
• Log P: 1.734829
• 摩尔折射率: 99.4303 cm^3
• 极化性: 38.285576 Å^3
• 极化表面积: 98.93 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