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

• ChemBase编号: 202729
• 分子式: C25H43NO2
• 平均质量: 389.61442
• 单一同位素质量: 389.32937962
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(OC(C)C)cc1)(CC)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)OC(C)C)CCC(C)C
• InChI: InChI=1S/C25H43NO2/c1-7-24(6)19-25(15-17-27-24,13-12-20(2)3)14-16-26-18-22-8-10-23(11-9-22)28-21(4)5/h8-11,20-21,26H,7,12-19H2,1-6H3
• InChIKey: ZTDVYEQPAGWHGG-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-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-isopropoxyphenyl)methyl]amine

登记号

• PubChem SID: 164258639
• PubChem CID: 3765132

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8642526
• LogD (pH = 7.4): 3.659303
• Log P: 6.076154
• 摩尔折射率: 119.3158 cm^3
• 极化性: 47.524258 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 11
• 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