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

• ChemBase编号: 202259
• 分子式: C24H41NO2
• 平均质量: 375.58784
• 单一同位素质量: 375.31372956
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(OC(C)C)cc1)(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccc(cc2)OC(C)C)CCOC(C1)(C)C)C
• InChI: InChI=1S/C24H41NO2/c1-19(2)11-12-24(14-16-26-23(5,6)18-24)13-15-25-17-21-7-9-22(10-8-21)27-20(3)4/h7-10,19-20,25H,11-18H2,1-6H3
• InChIKey: XIPHEVSTVZMQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-isopropoxyphenyl)methyl]amine

登记号

• PubChem SID: 164258169
• PubChem CID: 4564577

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.34173
• LogD (pH = 7.4): 3.1367805
• Log P: 5.5536323
• 摩尔折射率: 114.7918 cm^3
• 极化性: 45.678303 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