(E)-[(3,4-dimethoxyphenyl)methylidene][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

• ChemBase编号: 185345
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CC/N=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=N/CCC2(CCOC(C2)(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C24H31NO3/c1-23(2)18-24(13-15-28-23,20-8-6-5-7-9-20)12-14-25-17-19-10-11-21(26-3)22(16-19)27-4/h5-11,16-17H,12-15,18H2,1-4H3/b25-17+
• InChIKey: KTHVRAMBASNPCB-KOEQRZSOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241255
• PubChem CID: 3838845

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8424845
• LogD (pH = 7.4): 4.3204174
• Log P: 4.526148
• 摩尔折射率: 114.1208 cm^3
• 极化性: 43.986805 Å^3
• 极化表面积: 40.05 Å^2
• 可自由旋转的化学键: 7
• 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