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

• ChemBase编号: 187353
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: c1(C(C2CC(OCC2)(C)C)CC/N=C/c2ccccc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(C1CCOC(C1)(C)C)CC/N=C/c1ccccc1
• InChI: InChI=1S/C24H31NO2/c1-24(2)17-20(14-16-27-24)21(22-11-7-8-12-23(22)26-3)13-15-25-18-19-9-5-4-6-10-19/h4-12,18,20-21H,13-17H2,1-3H3/b25-18+
• InChIKey: MZKGKUVVRZXESK-XIEYBQDHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243263
• PubChem CID: 4303559

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.231938
• LogD (pH = 7.4): 4.819142
• Log P: 5.11536
• 摩尔折射率: 112.3321 cm^3
• 极化性: 43.334705 Å^3
• 极化表面积: 30.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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