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

• ChemBase编号: 187478
• 分子式: C26H37NO4
• 平均质量: 427.57628
• 单一同位素质量: 427.27225867
• SMILES: [C@@]1(c2c(OC)cccc2)(CC(OCC1)(CC)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCC[C@]2(CCOC(C2)(C)CC)c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C26H37NO4/c1-6-25(2)19-26(14-16-31-25,21-9-7-8-10-22(21)28-3)13-15-27-18-20-11-12-23(29-4)24(17-20)30-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3/t25?,26-/m1/s1
• InChIKey: LZCRRXFBCSZFKT-FXDYGKIASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243388
• PubChem CID: 16396831

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3010396
• LogD (pH = 7.4): 2.2194052
• Log P: 4.500508
• 摩尔折射率: 124.8182 cm^3
• 极化性: 49.149124 Å^3
• 极化表面积: 48.95 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