(2R)-4-methyl-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase编号: 180864
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)CC(C)C)C)cc2)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C24H25NO6/c1-14(2)11-20(24(28)29)25-23(27)15(3)30-17-9-10-18-19(16-7-5-4-6-8-16)13-22(26)31-21(18)12-17/h4-10,12-15,20H,11H2,1-3H3,(H,25,27)(H,28,29)/t15?,20-/m1/s1
• InChIKey: LWRDLHJGJHYCHO-YQYDADCPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-methyl-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC传统名: (2R)-4-methyl-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}pentanoic acid

登记号

• PubChem SID: 164236774
• PubChem CID: 16395069

理论计算性质

• Acid pKa: 3.4848897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8170289
• LogD (pH = 7.4): 0.44338128
• Log P: 3.8232257
• 摩尔折射率: 123.114 cm^3
• 极化性: 44.27214 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds