methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoate

• ChemBase编号: 184985
• 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)C(CC)C)C)C
• Canonical SMILES: CCC([C@H](C(=O)OC)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-11(2)18(20(24)25-5)21-19(23)13(4)26-14-7-8-15-12(3)9-17(22)27-16(15)10-14/h7-11,13,18H,6H2,1-5H3,(H,21,23)/t11?,13?,18-/m1/s1
• InChIKey: UGDAZYNWOJHMFO-LJMKFJKQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoate
• IUPAC传统名: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}pentanoate

登记号

• PubChem SID: 164240895
• PubChem CID: 16396146

理论计算性质

• Acid pKa: 11.786943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9132693
• LogD (pH = 7.4): 2.9132538
• Log P: 2.9132695
• 摩尔折射率: 98.5354 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