(2S)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 222336
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@H](C(=O)N)CCC1)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H22N2O5/c1-10-11(2)19(24)26-17-12(3)15(7-6-13(10)17)25-9-16(22)21-8-4-5-14(21)18(20)23/h6-7,14H,4-5,8-9H2,1-3H3,(H2,20,23)/t14-/m0/s1
• InChIKey: WFDLVVAEZHPXEA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278246
• PubChem CID: 39377964

理论计算性质

• Acid pKa: 15.359731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.241242
• LogD (pH = 7.4): 1.2412422
• Log P: 1.241242
• 摩尔折射率: 94.5854 cm^3
• 极化性: 36.45222 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds