[(3,4-dimethoxyphenyl)methyl][3-(4-methoxyphenyl)-4-methylpentyl]amine

• ChemBase编号: 194082
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: c1(c(ccc(c1)CNCCC(c1ccc(cc1)OC)C(C)C)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H31NO3/c1-16(2)20(18-7-9-19(24-3)10-8-18)12-13-23-15-17-6-11-21(25-4)22(14-17)26-5/h6-11,14,16,20,23H,12-13,15H2,1-5H3
• InChIKey: XABPPFYKVVQMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl][3-(4-methoxyphenyl)-4-methylpentyl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl][3-(4-methoxyphenyl)-4-methylpentyl]amine

登记号

• PubChem SID: 164249992
• PubChem CID: 3454663

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3333913
• LogD (pH = 7.4): 2.2340972
• Log P: 4.5348907
• 摩尔折射率: 106.3624 cm^3
• 极化性: 41.82914 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