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

• ChemBase编号: 203708
• 分子式: C23H39NO3
• 平均质量: 377.56066
• 单一同位素质量: 377.29299411
• SMILES: c1(c(ccc(c1)CNCCC1(CC(OCC1)(C)C)CCC(C)C)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)CCC(C)C)ccc1OC
• InChI: InChI=1S/C23H39NO3/c1-18(2)9-10-23(12-14-27-22(3,4)17-23)11-13-24-16-19-7-8-20(25-5)21(15-19)26-6/h7-8,15,18,24H,9-14,16-17H2,1-6H3
• InChIKey: QRHOFIDHKFJTMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259618
• PubChem CID: 3801985

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4211562
• LogD (pH = 7.4): 2.3225539
• Log P: 4.6225777
• 摩尔折射率: 112.0876 cm^3
• 极化性: 44.48631 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 10
• 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