(3E)-3-{[(2-aminophenyl)formamido]imino}-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide

• ChemBase编号: 188735
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)C/C(=N/NC(=O)c1c(N)cccc1)/C)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)C/C(=N/NC(=O)c1ccccc1N)/C)oc1c2cccc1
• InChI: InChI=1S/C24H22N4O4/c1-14(27-28-24(30)16-8-3-5-9-18(16)25)11-23(29)26-19-13-21-17(12-22(19)31-2)15-7-4-6-10-20(15)32-21/h3-10,12-13H,11,25H2,1-2H3,(H,26,29)(H,28,30)/b27-14+
• InChIKey: FGOUFJDONQDEFS-MZJWZYIUSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-{[(2-aminophenyl)formamido]imino}-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide
• IUPAC传统名: (3E)-3-{[(2-aminophenyl)formamido]imino}-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}butanamide

登记号

• PubChem SID: 164244645
• PubChem CID: 9662598

理论计算性质

• Acid pKa: 10.981571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5511706
• LogD (pH = 7.4): 3.5514934
• Log P: 3.5516007
• 摩尔折射率: 122.7421 cm^3
• 极化性: 47.595234 Å^3
• 极化表面积: 118.95 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