(2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid

• ChemBase编号: 5381
• 分子式: C10H11F3NO6P
• 平均质量: 329.1664106
• 单一同位素质量: 329.02760837
• SMILES: c1(ccc(cc1)C(=O)NCCOP(=O)(O)O)OC(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O
• InChI: InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)
• InChIKey: YAHFSBJEYPSDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid
• IUPAC传统名: 2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxyphosphonic acid
• 别名: 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE

登记号

• PubChem SID: 160968810; 99444216
• PubChem CID: 16122525

理论计算性质

JChem

• Acid pKa: 1.5367565
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7366051
• LogD (pH = 7.4): -1.5984478
• Log P: 1.6650057
• 摩尔折射率: 60.2686 cm^3
• 极化性: 24.207462 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.34
• 溶解度: 1.52e-01 g/l

详细说明

DrugBank - DB07745

Drug information: experimental