(E)-[(3,4-dimethoxyphenyl)methylidene][3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amine

• ChemBase编号: 185549
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: C1(C(c2ccccc2)CC/N=C/c2cc(c(cc2)OC)OC)CC(OCC1)(C)C
• Canonical SMILES: COc1cc(/C=N/CCC(c2ccccc2)C2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C25H33NO3/c1-25(2)17-21(13-15-29-25)22(20-8-6-5-7-9-20)12-14-26-18-19-10-11-23(27-3)24(16-19)28-4/h5-11,16,18,21-22H,12-15,17H2,1-4H3/b26-18+
• InChIKey: NATKEWUCHCEYAD-NLRVBDNBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241459
• PubChem CID: 3823117

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2244704
• LogD (pH = 7.4): 4.7317924
• Log P: 4.9576883
• 摩尔折射率: 118.7953 cm^3
• 极化性: 45.832367 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds