{[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate

• ChemBase编号: 5131
• 分子式: C11H14O3P-
• 平均质量: 225.200821
• 单一同位素质量: 225.06805594
• SMILES: c1c2O[C@H](CP(=O)[O-])CCc2cc(c1)C
• Canonical SMILES: [O-]P(=O)C[C@@H]1CCc2c(O1)ccc(c2)C
• InChI: InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1
• InChIKey: QTHZTDVLJRQOGF-JTQLQIEISA-M

名称和登记号

名称

• IUPAC标准名: {[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate
• IUPAC传统名: [(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methylphosphinate
• 别名: (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

登记号

• PubChem SID: 99443958; 160968561
• PubChem CID: 6398427; 5287837

理论计算性质

JChem

• Acid pKa: 2.1903582
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6269933
• LogD (pH = 7.4): -0.663711
• Log P: 1.5996
• 摩尔折射率: 57.5091 cm^3
• 极化性: 22.959307 Å^3
• 极化表面积: 49.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.9
• LOG S: -2.58
• 溶解度: 6.45e-01 g/l

详细说明

DrugBank - DB07487

Drug information: experimental