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

• ChemBase编号: 203056
• 分子式: C24H42N2O
• 平均质量: 374.60308
• 单一同位素质量: 374.32971397
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(N(C)C)cc1)(CC)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)N(C)C)CCC(C)C
• InChI: InChI=1S/C24H42N2O/c1-7-23(4)19-24(15-17-27-23,13-12-20(2)3)14-16-25-18-21-8-10-22(11-9-21)26(5)6/h8-11,20,25H,7,12-19H2,1-6H3
• InChIKey: OHBZAPPXFVHRSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258966
• PubChem CID: 3749393

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3047125
• LogD (pH = 7.4): 2.9928815
• Log P: 5.5684867
• 摩尔折射率: 118.1138 cm^3
• 极化性: 46.15784 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 10
• 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