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

• ChemBase编号: 216240
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C20H23NO6/c1-11(2)10-26-14-5-6-15-12(3)16(20(25)27-17(15)9-14)7-8-18(22)21-13(4)19(23)24/h5-6,9,13H,1,7-8,10H2,2-4H3,(H,21,22)(H,23,24)/t13-/m0/s1
• InChIKey: IKAUSTBMZLPJEM-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272150
• PubChem CID: 8015940

理论计算性质

• Acid pKa: 3.4236097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2626184
• LogD (pH = 7.4): -1.0692105
• Log P: 2.3276212
• 摩尔折射率: 98.2604 cm^3
• 极化性: 38.154266 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

• 分类: Derivatives & analogs of Natural Compounds