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

• ChemBase编号: 187520
• 分子式: C26H37NO3
• 平均质量: 411.57688
• 单一同位素质量: 411.27734405
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(c(c1)OC)OC)c1ccc(cc1)C
• InChI: InChI=1S/C26H37NO3/c1-6-25(3)19-26(14-16-30-25,22-10-7-20(2)8-11-22)13-15-27-18-21-9-12-23(28-4)24(17-21)29-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3/t25?,26-/m1/s1
• InChIKey: FILLLJFDCLPDFW-FXDYGKIASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243430
• PubChem CID: 16396840

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9678047
• LogD (pH = 7.4): 2.8475213
• Log P: 5.1716003
• 摩尔折射率: 123.3962 cm^3
• 极化性: 48.41108 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds