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

• ChemBase编号: 203215
• 分子式: C22H38N2O
• 平均质量: 346.54992
• 单一同位素质量: 346.29841385
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)N(C)C)C(C)C
• InChI: InChI=1S/C22H38N2O/c1-7-21(4)17-22(18(2)3,13-15-25-21)12-14-23-16-19-8-10-20(11-9-19)24(5)6/h8-11,18,23H,7,12-17H2,1-6H3
• InChIKey: ILLKWPMHYLYABF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259125
• PubChem CID: 3799475

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4155931
• LogD (pH = 7.4): 2.104064
• Log P: 4.6793494
• 摩尔折射率: 108.9118 cm^3
• 极化性: 42.465298 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 8
• 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