4-[({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase编号: 199068
• 分子式: C21H36N2O
• 平均质量: 332.52334
• 单一同位素质量: 332.28276378
• SMILES: C1(CC(OCC1)(C)C)(C(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(C1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H36N2O/c1-17(2)21(12-14-24-20(3,4)16-21)11-13-22-15-18-7-9-19(10-8-18)23(5)6/h7-10,17,22H,11-16H2,1-6H3
• InChIKey: QTWJSEWNLHECAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
• IUPAC传统名: 4-({[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164254978
• PubChem CID: 4317013

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89307076
• LogD (pH = 7.4): 1.5815417
• Log P: 4.156827
• 摩尔折射率: 104.3878 cm^3
• 极化性: 40.619125 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds