(E)-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methylidene]amine

• ChemBase编号: 185416
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: c1(C(C2CC(OCC2)(C)C)CC/N=C/c2ccc(cc2)OC)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=N/CCC(c1ccccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C25H33NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,18,20,22H,13-17H2,1-4H3/b26-18+
• InChIKey: WUVVKZOGORTHGC-NLRVBDNBSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methylidene]amine
• IUPAC传统名: (E)-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methylidene]amine

登记号

• PubChem SID: 164241326
• PubChem CID: 4640430

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1547067
• LogD (pH = 7.4): 4.7008877
• Log P: 4.9576883
• 摩尔折射率: 118.7953 cm^3
• 极化性: 45.831146 Å^3
• 极化表面积: 40.05 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

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