[(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]phosphonic acid

• ChemBase编号: 221055
• 分子式: C12H14NO5P
• 平均质量: 283.217021
• 单一同位素质量: 283.06095918
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)OC)C)CP(=O)(O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)CP(=O)(O)O
• InChI: InChI=1S/C12H14NO5P/c1-13-11-4-3-10(18-2)6-8(11)5-9(12(13)14)7-19(15,16)17/h3-6H,7H2,1-2H3,(H2,15,16,17)
• InChIKey: SZSADMWUXNXFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]phosphonic acid
• IUPAC传统名: (6-methoxy-1-methyl-2-oxoquinolin-3-yl)methylphosphonic acid

登记号

• PubChem SID: 164276965
• PubChem CID: 29147053

理论计算性质

• Acid pKa: 1.731192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.454789
• LogD (pH = 7.4): -2.5285492
• Log P: -0.16275929
• 摩尔折射率: 70.0306 cm^3
• 极化性: 26.636547 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 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