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

• ChemBase编号: 183019
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)C(C)C)C)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO6/c1-10(2)17(19(23)24-5)20-18(22)12(4)25-13-6-7-14-11(3)8-16(21)26-15(14)9-13/h6-10,12,17H,1-5H3,(H,20,22)/t12?,17-/m1/s1
• InChIKey: GTLGIRWPQZLHMU-RGUGMKFQSA-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}butanoate
• IUPAC传统名: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}butanoate

登记号

• PubChem SID: 164238929
• PubChem CID: 16395596

理论计算性质

• Acid pKa: 11.73192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4687006
• LogD (pH = 7.4): 2.4686828
• Log P: 2.468701
• 摩尔折射率: 93.9344 cm^3
• 极化性: 36.81375 Å^3
• 极化表面积: 90.93 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

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