(2Z)-2-{[hydroxy(2-phenylethyl)phosphoryl]methyl}-3-[5-methoxy-2-(methylamino)phenyl]prop-2-enoic acid

• ChemBase编号: 222073
• 分子式: C20H24NO5P
• 平均质量: 389.382021
• 单一同位素质量: 389.1392095
• SMILES: C(=C\c1c(ccc(c1)OC)NC)(/C(=O)O)\CP(=O)(CCc1ccccc1)O
• Canonical SMILES: COc1ccc(c(c1)/C=C(/C(=O)O)\CP(=O)(CCc1ccccc1)O)NC
• InChI: InChI=1S/C20H24NO5P/c1-21-19-9-8-18(26-2)13-16(19)12-17(20(22)23)14-27(24,25)11-10-15-6-4-3-5-7-15/h3-9,12-13,21H,10-11,14H2,1-2H3,(H,22,23)(H,24,25)/b17-12+
• InChIKey: VMQVBCICLPSOPQ-SFQUDFHCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-{[hydroxy(2-phenylethyl)phosphoryl]methyl}-3-[5-methoxy-2-(methylamino)phenyl]prop-2-enoic acid
• IUPAC传统名: (2Z)-2-{[hydroxy(2-phenylethyl)phosphoryl]methyl}-3-[5-methoxy-2-(methylamino)phenyl]prop-2-enoic acid

登记号

• PubChem SID: 164277983
• PubChem CID: 39377624

理论计算性质

• Acid pKa: 1.8236024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7762501
• LogD (pH = 7.4): -2.8789632
• Log P: 0.6243297
• 摩尔折射率: 107.8879 cm^3
• 极化性: 40.54829 Å^3
• 极化表面积: 95.86 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: Rare Derivatives of Natural Compounds