({3-[2-(diethylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid

• ChemBase编号: 127321
• 分子式: C14H21N2O4P
• 平均质量: 312.301301
• 单一同位素质量: 312.12389379
• SMILES: CCN(CC)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
• Canonical SMILES: CCN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)CC
• InChI: InChI=1S/C14H21N2O4P/c1-3-16(4-2)9-8-11-10-15-12-6-5-7-13(14(11)12)20-21(17,18)19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,17,18,19)
• InChIKey: AAVKQQUBPHSCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(diethylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid
• IUPAC传统名: ethocybin
• 别名: 4-Phosphoryloxy-''N'',''N''-diethyltryptamine; CEY-39; 4-phosphoryloxy-DET; 4-PO-DET; Ethocybin

登记号

• CAS号: 60480-02-6
• PubChem SID: 162221642
• PubChem CID: 53633102
• Chemspider ID: 21106438
• 维基百科标题: Ethocybin

理论计算性质

• Acid pKa: 1.7448806
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.55482113
• LogD (pH = 7.4): -0.17772983
• Log P: 0.5772475
• 摩尔折射率: 82.7932 cm^3
• 极化性: 32.864376 Å^3
• 极化表面积: 85.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true