4-[14-(furan-2-yl)-12-oxo-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-9-yl]-4-oxobutanoic acid

• ChemBase编号: 191735
• 分子式: C30H30N2O8
• 平均质量: 546.5678
• 单一同位素质量: 546.20021593
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCC(=O)O)cccc3)CC(c1occc1)CC2=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(CC(CC2=O)c2ccco2)Nc2c(N1C(=O)CCC(=O)O)cccc2
• InChI: InChI=1S/C30H30N2O8/c1-37-24-15-18(16-25(38-2)30(24)39-3)29-28-20(13-17(14-22(28)33)23-9-6-12-40-23)31-19-7-4-5-8-21(19)32(29)26(34)10-11-27(35)36/h4-9,12,15-17,29,31H,10-11,13-14H2,1-3H3,(H,35,36)
• InChIKey: YHQQUHQUFYMXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[14-(furan-2-yl)-12-oxo-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-9-yl]-4-oxobutanoic acid
• IUPAC传统名: 4-[14-(furan-2-yl)-12-oxo-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-9-yl]-4-oxobutanoic acid

登记号

• PubChem SID: 164247645
• PubChem CID: 4212239

理论计算性质

• LogD (pH = 5.5): 0.5918866
• LogD (pH = 7.4): -0.9279123
• Log P: 2.3679032
• 摩尔折射率: 146.9041 cm^3
• 极化性: 55.475735 Å^3
• 极化表面积: 127.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 3.7235887
• 质子受体: 8
• 质子供体: 2

分子性质

产品相关信息

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