[(3,4-dimethoxyphenyl)methyl][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

• ChemBase编号: 185282
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C24H33NO3/c1-23(2)18-24(13-15-28-23,20-8-6-5-7-9-20)12-14-25-17-19-10-11-21(26-3)22(16-19)27-4/h5-11,16,25H,12-15,17-18H2,1-4H3
• InChIKey: PHQBWVFXRVFTIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241192
• PubChem CID: 2835274

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9327831
• LogD (pH = 7.4): 1.8210666
• Log P: 4.135657
• 摩尔折射率: 113.831 cm^3
• 极化性: 44.800488 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 8
• 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