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

• ChemBase编号: 203401
• 分子式: C22H37NO2
• 平均质量: 347.53468
• 单一同位素质量: 347.28242943
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C22H37NO2/c1-18(2)10-11-22(13-15-25-21(3,4)17-22)12-14-23-16-19-6-8-20(24-5)9-7-19/h6-9,18,23H,10-17H2,1-5H3
• InChIKey: XPNODHDIPWQKBB-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-methoxyphenyl)methyl]amine
• IUPAC传统名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164259311
• PubChem CID: 3769830

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5681281
• LogD (pH = 7.4): 2.360619
• Log P: 4.780249
• 摩尔折射率: 105.6244 cm^3
• 极化性: 41.986996 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 9
• 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