{2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 202344
• 分子式: C23H39NO2
• 平均质量: 361.56126
• 单一同位素质量: 361.29807949
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(cc1)OC)(CC)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)OC)CCC(C)C
• InChI: InChI=1S/C23H39NO2/c1-6-22(4)18-23(14-16-26-22,12-11-19(2)3)13-15-24-17-20-7-9-21(25-5)10-8-20/h7-10,19,24H,6,11-18H2,1-5H3
• InChIKey: PGHBRKUZBUZSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine
• IUPAC传统名: {2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164258254
• PubChem CID: 3747045

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0906506
• LogD (pH = 7.4): 2.8831415
• Log P: 5.3027716
• 摩尔折射率: 110.1484 cm^3
• 极化性: 43.832767 Å^3
• 极化表面积: 30.49 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