7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

• ChemBase编号: 198054
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: N#Cc1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H19N5O3/c1-29-17-7-6-14(11-18(17)30-2)8-10-27-20(24)15(13-23)12-16-21(27)25-19-5-3-4-9-26(19)22(16)28/h3-7,9,11-12,24H,8,10H2,1-2H3
• InChIKey: LBHLZGUFAJAVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• IUPAC传统名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

登记号

• PubChem SID: 164253964
• PubChem CID: 4671096

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9305052
• LogD (pH = 7.4): 1.936638
• Log P: 1.9367168
• 摩尔折射率: 134.0973 cm^3
• 极化性: 41.577427 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 5
• 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