5-(2H3)methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride

• ChemBase编号: 175056
• 分子式: C17H20ClNO
• 平均质量: 289.7998
• 单一同位素质量: 289.12334195
• SMILES: c12c(C(OCCN(C1)C)c1ccccc1)cccc2.Cl
• Canonical SMILES: CN1CCOC(c2c(C1)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H
• InChIKey: CNNVSINJDJNHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(^2H₃)methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride
• IUPAC传统名: 5-(^2H₃)methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine hydrochloride
• 别名: 3,4,5,6-Tetrahydro-5-(methyl-d3)-1-phenyl-1H-2,5-benzoxazocine Hydrochloride; (+/-)-Nefopam-d3 Hydrochloride; Acupan-d3; Ajan-d3; Fenazoxine-d3; Fenazoxine-d3 Hydrochloride; R 738-d3; Nefopam-d3 Hydrochloride

登记号

• PubChem SID: 164230966
• PubChem CID: 71750978

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9352903
• LogD (pH = 7.4): 2.699522
• Log P: 3.4031346
• 摩尔折射率: 78.4816 cm^3
• 极化性: 30.657759 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N389402

A cyclized labelled analog of orphenadrine and diphenhydramine; representative of a new class of centrally acting skeletal muscle relaxants, the benzoxazocines. Analgesic; antidepressant.

参考文献

• Bassett, et al.: Br. J. Pharmacol., 37, 69 (1969)
• Klohs, et al.: Arzneim.-Forsch., 22, 132 (1969)
• Hell, et al.: Drugs, 19, 249 (1969)