methyl (1r,4r)-4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylate

• ChemBase编号: 60053
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(nnc2c(c1=O)cccc2)C[C@H]1CC[C@H](C(=O)OC)CC1
• Canonical SMILES: COC(=O)[C@@H]1CC[C@H](CC1)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O3/c1-22-16(21)12-8-6-11(7-9-12)10-19-15(20)13-4-2-3-5-14(13)17-18-19/h2-5,11-12H,6-10H2,1H3/t11-,12-
• InChIKey: BEMIFCKFLHMUJC-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1r,4r)-4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylate
• IUPAC传统名: methyl (1r,4r)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylate
• 别名: Methyl trans-4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]cyclohexanecarboxylate; (1r,4r)-methyl 4-((4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl)cyclohexanecarboxylate

登记号

• MDL号: MFCD09749808
• PubChem SID: 162025794
• PubChem CID: 16394999

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.495582
• LogD (pH = 7.4): 3.495582
• Log P: 3.495582
• 摩尔折射率: 84.8318 cm^3
• 极化性: 30.748228 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false