1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

• ChemBase编号: 235981
• 分子式: C11H16N2
• 平均质量: 176.25814
• 单一同位素质量: 176.13134852
• SMILES: N1(c2c(CNC(C1)C)cccc2)C
• Canonical SMILES: CC1NCc2c(N(C1)C)cccc2
• InChI: InChI=1S/C11H16N2/c1-9-8-13(2)11-6-4-3-5-10(11)7-12-9/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: KIHICTSKWSTHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
• IUPAC传统名: 1,3-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
• 别名: 1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

登记号

• MDL号: MFCD19285297
• PubChem SID: 164291891
• PubChem CID: 71695499

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2459414
• LogD (pH = 7.4): 0.021562576
• Log P: 1.8846886
• 摩尔折射率: 56.1844 cm^3
• 极化性: 21.50059 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.213

产品相关信息

• 纯度: 95%