4-{10-[4-(methoxycarbonyl)phenyl]-14-(4-methoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-9-yl}-4-oxobutanoic acid

• ChemBase编号: 191402
• 分子式: C32H30N2O7
• 平均质量: 554.5898
• 单一同位素质量: 554.20530131
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCC(=O)O)cccc3)CC(CC2=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C2=C(C1)Nc1ccccc1N(C2c1ccc(cc1)C(=O)OC)C(=O)CCC(=O)O
• InChI: InChI=1S/C32H30N2O7/c1-40-23-13-11-19(12-14-23)22-17-25-30(27(35)18-22)31(20-7-9-21(10-8-20)32(39)41-2)34(28(36)15-16-29(37)38)26-6-4-3-5-24(26)33-25/h3-14,22,31,33H,15-18H2,1-2H3,(H,37,38)
• InChIKey: KDEJRUYPPHGUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{10-[4-(methoxycarbonyl)phenyl]-14-(4-methoxyphenyl)-12-oxo-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-{10-[4-(methoxycarbonyl)phenyl]-14-(4-methoxyphenyl)-12-oxo-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: 164247312
• PubChem CID: 3664529

理论计算性质

• Acid pKa: 4.013072
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.98760337
• LogD (pH = 7.4): -0.66972363
• Log P: 3.7044299
• 摩尔折射率: 153.5351 cm^3
• 极化性: 57.945217 Å^3
• 极化表面积: 122.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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