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

• ChemBase编号: 183735
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: O1c2c(OCC1C/N=C/c1c(cc(c(c1)OC)OC)OC)cccc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=N/CC1COc2c(O1)cccc2)OC
• InChI: InChI=1S/C19H21NO5/c1-21-17-9-19(23-3)18(22-2)8-13(17)10-20-11-14-12-24-15-6-4-5-7-16(15)25-14/h4-10,14H,11-12H2,1-3H3/b20-10+
• InChIKey: PYMSSXKLRDHDOS-KEBDBYFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239645
• PubChem CID: 3740793

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.703427
• LogD (pH = 7.4): 2.8219512
• Log P: 2.8236923
• 摩尔折射率: 93.702 cm^3
• 极化性: 36.198135 Å^3
• 极化表面积: 58.51 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