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

• ChemBase编号: 184396
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)CC(C)C)C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C)CC(C)C
• InChI: InChI=1S/C20H25NO6/c1-11(2)8-16(20(24)25-5)21-19(23)13(4)26-14-6-7-15-12(3)9-18(22)27-17(15)10-14/h6-7,9-11,13,16H,8H2,1-5H3,(H,21,23)/t13?,16-/m1/s1
• InChIKey: PWQJGKWSQWDISB-FQNRMIAFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240306
• PubChem CID: 16395962

理论计算性质

• Acid pKa: 11.812633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8353155
• LogD (pH = 7.4): 2.835301
• Log P: 2.8353157
• 摩尔折射率: 98.6124 cm^3
• 极化性: 38.646843 Å^3
• 极化表面积: 90.93 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: Diastereomer
• 分类: Derivatives & analogs of Natural Compounds