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

• ChemBase编号: 185328
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: c1(C(C2CC(OCC2)(C)C)CC/N=C/c2cc(c(cc2)OC)OC)c(OC)cccc1
• Canonical SMILES: COc1cc(/C=N/CCC(c2ccccc2OC)C2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C26H35NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,18,20-21H,12-15,17H2,1-5H3/b27-18+
• InChIKey: ODWKEQAUZHUXKA-OVVQPSECSA-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-(2-methoxyphenyl)propyl]amine
• IUPAC传统名: (E)-[(3,4-dimethoxyphenyl)methylidene][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine

登记号

• PubChem SID: 164241238
• PubChem CID: 4680820

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2040024
• LogD (pH = 7.4): 4.6264853
• Log P: 4.8000174
• 摩尔折射率: 125.2585 cm^3
• 极化性: 48.339657 Å^3
• 极化表面积: 49.28 Å^2
• 可自由旋转的化学键: 9
• 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