4-[14-(furan-2-yl)-10-[4-(methoxycarbonyl)phenyl]-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: 192678
• 分子式: C29H26N2O7
• 平均质量: 514.52594
• 单一同位素质量: 514.17400118
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCC(=O)O)cccc3)CC(c1occc1)CC2=O
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(CC(CC2=O)c2ccco2)Nc2c(N1C(=O)CCC(=O)O)cccc2
• InChI: InChI=1S/C29H26N2O7/c1-37-29(36)18-10-8-17(9-11-18)28-27-21(15-19(16-23(27)32)24-7-4-14-38-24)30-20-5-2-3-6-22(20)31(28)25(33)12-13-26(34)35/h2-11,14,19,28,30H,12-13,15-16H2,1H3,(H,34,35)
• InChIKey: KMASJEGKTCPBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[14-(furan-2-yl)-10-[4-(methoxycarbonyl)phenyl]-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-[14-(furan-2-yl)-10-[4-(methoxycarbonyl)phenyl]-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: 164248588
• PubChem CID: 3553805

理论计算性质

• Acid pKa: 4.013069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3474555
• LogD (pH = 7.4): -0.30713493
• Log P: 2.844394
• 摩尔折射率: 139.5398 cm^3
• 极化性: 52.322952 Å^3
• 极化表面积: 126.15 Å^2
• 可自由旋转的化学键: 7
• 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