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

• ChemBase编号: 184606
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@H](C(=O)N)CCC1)cc2)Oc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C23H22N2O6/c1-14-22(31-15-6-3-2-4-7-15)21(27)17-10-9-16(12-19(17)30-14)29-13-20(26)25-11-5-8-18(25)23(24)28/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H2,24,28)/t18-/m0/s1
• InChIKey: DMQAYMUZSDBJJE-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240516
• PubChem CID: 16396026

理论计算性质

• Acid pKa: 15.10773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6780975
• LogD (pH = 7.4): 1.6780975
• Log P: 1.6780975
• 摩尔折射率: 112.691 cm^3
• 极化性: 43.01564 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

• 分类: Rare Derivatives of Natural Compounds