4-[({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase编号: 203561
• 分子式: C23H40N2O
• 平均质量: 360.5765
• 单一同位素质量: 360.31406391
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)(C)C)C
• InChI: InChI=1S/C23H40N2O/c1-19(2)11-12-23(14-16-26-22(3,4)18-23)13-15-24-17-20-7-9-21(10-8-20)25(5)6/h7-10,19,24H,11-18H2,1-6H3
• InChIKey: AIPXFVRAHRKDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

登记号

• PubChem SID: 164259471
• PubChem CID: 5131189

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7821901
• LogD (pH = 7.4): 2.470359
• Log P: 5.0459642
• 摩尔折射率: 113.5898 cm^3
• 极化性: 44.31154 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds