[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine

• ChemBase编号: 212936
• 分子式: C23H39NO2
• 平均质量: 361.56126
• 单一同位素质量: 361.29807949
• SMILES: C1(OCCC(C1)C(CCC(C)C)CCNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC(C1CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C23H39NO2/c1-18(2)6-9-20(21-13-15-26-23(3,4)16-21)12-14-24-17-19-7-10-22(25-5)11-8-19/h7-8,10-11,18,20-21,24H,6,9,12-17H2,1-5H3
• InChIKey: LAKDINKJQJHSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164268846
• PubChem CID: 4966239

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0016913
• LogD (pH = 7.4): 2.8172197
• Log P: 5.2117896
• 摩尔折射率: 110.2989 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