6-[4-(2H-1,3-benzodioxol-5-yl)-10-methoxy-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

• ChemBase编号: 192093
• 分子式: C27H24N2O8
• 平均质量: 504.48806
• 单一同位素质量: 504.15326574
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc2c(OCO2)cc1)cccc3OC
• Canonical SMILES: COc1cccc2c1OC(N1C2CC(=N1)c1ccc2c(c1)OCO2)c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C27H24N2O8/c1-32-20-6-4-5-15-18-12-17(14-7-9-19-22(11-14)36-13-35-19)28-29(18)26(37-24(15)20)16-8-10-21(33-2)25(34-3)23(16)27(30)31/h4-11,18,26H,12-13H2,1-3H3,(H,30,31)
• InChIKey: CJWHPRJCJDMFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2H-1,3-benzodioxol-5-yl)-10-methoxy-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid
• IUPAC传统名: 6-[4-(2H-1,3-benzodioxol-5-yl)-10-methoxy-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

登记号

• PubChem SID: 164248003
• PubChem CID: 3525542

理论计算性质

• Acid pKa: 3.071183
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 1.1802045
• LogD (pH = 7.4): 0.18707879
• Log P: 3.273502
• 摩尔折射率: 130.2915 cm^3
• 极化性: 50.646114 Å^3
• 极化表面积: 108.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds