2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetic acid

• ChemBase编号: 119689
• 分子式: C24H18N2O4
• 平均质量: 398.41072
• 单一同位素质量: 398.12665707
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)O)ccn4)cccc3
• Canonical SMILES: OC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C24H18N2O4/c1-13(2)11-17-19(30-12-20(27)28)8-7-18-21(17)16-9-10-25-22-14-5-3-4-6-15(14)24(29)26(18)23(16)22/h3-10H,1,11-12H2,2H3,(H,27,28)
• InChIKey: NWLWTKBTJPTWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetic acid
• IUPAC传统名: {[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetic acid
• 别名: 2-((13-(2-methylallyl)-8-oxo-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-12-yl)oxy)acetic acid

登记号

• PubChem SID: 162107736
• PubChem CID: 8016791

理论计算性质

• Acid pKa: 4.0146937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1056323
• LogD (pH = 7.4): 0.52785045
• Log P: 3.2779262
• 摩尔折射率: 111.0794 cm^3
• 极化性: 46.294834 Å^3
• 极化表面积: 81.42 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