methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)propanoate

• ChemBase编号: 224770
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C21H25NO6/c1-12(2)11-27-15-6-7-16-13(3)17(21(25)28-18(16)10-15)8-9-19(23)22-14(4)20(24)26-5/h6-7,10,14H,1,8-9,11H2,2-5H3,(H,22,23)/t14-/m0/s1
• InChIKey: AZAKLVDSGJRNOJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)propanoate
• IUPAC传统名: methyl (2S)-2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)propanoate

登记号

• PubChem SID: 164280680
• PubChem CID: 52905296

理论计算性质

• Acid pKa: 11.934085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4735148
• LogD (pH = 7.4): 2.4735038
• Log P: 2.4735153
• 摩尔折射率: 103.0295 cm^3
• 极化性: 40.23516 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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