(E)-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(2,4,5-trimethoxyphenyl)methylidene]amine

• ChemBase编号: 182368
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(c(cc(c(c1)OC)OC)OC)/C=N/CC1c2c(CCO1)cccc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=N/CC1OCCc2c1cccc2)OC
• InChI: InChI=1S/C20H23NO4/c1-22-17-11-19(24-3)18(23-2)10-15(17)12-21-13-20-16-7-5-4-6-14(16)8-9-25-20/h4-7,10-12,20H,8-9,13H2,1-3H3/b21-12+
• InChIKey: IQKQNFKKKWZNTI-CIAFOILYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(2,4,5-trimethoxyphenyl)methylidene]amine
• IUPAC传统名: (E)-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(2,4,5-trimethoxyphenyl)methylidene]amine

登记号

• PubChem SID: 164238278
• PubChem CID: 2852790

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.026328
• LogD (pH = 7.4): 3.2230403
• Log P: 3.2262251
• 摩尔折射率: 97.6213 cm^3
• 极化性: 37.280483 Å^3
• 极化表面积: 49.28 Å^2
• 可自由旋转的化学键: 6
• 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