(2S)-4-methyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 195057
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)8-15(19(23)24)21-17(22)9-26-16-7-6-14-11(3)12(4)20(25)27-18(14)13(16)5/h6-7,10,15H,8-9H2,1-5H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: PINOXGKCXRLIHW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164250967
• PubChem CID: 1798647

理论计算性质

• Acid pKa: 3.5414958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0778822
• LogD (pH = 7.4): -0.33294415
• Log P: 3.0296292
• 摩尔折射率: 98.7477 cm^3
• 极化性: 38.328625 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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