(2R)-4-methyl-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 198242
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@@H](C(=O)O)CC(C)C)C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)6-14(19(23)24)21-17(22)9-26-15-7-11(3)8-16-18(15)12(4)13(5)20(25)27-16/h7-8,10,14H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t14-/m1/s1
• InChIKey: AKXRNVFUVPUWII-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-methyl-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: (2R)-4-methyl-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164254152
• PubChem CID: 1752755

理论计算性质

• Acid pKa: 3.324265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8698258
• LogD (pH = 7.4): -0.39121872
• Log P: 3.0296292
• 摩尔折射率: 98.7477 cm^3
• 极化性: 38.32869 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