methyl 4-{[(2Z)-6-hydroxy-3-oxo-7-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 221823
• 分子式: C29H26N2O6
• 平均质量: 498.52654
• 单一同位素质量: 498.17908656
• SMILES: c12O/C(=C\c3ccc(C(=O)OC)cc3)/C(=O)c2ccc(c1CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C29H26N2O6/c1-36-29(35)19-7-5-17(6-8-19)12-25-27(34)21-9-10-24(32)22(28(21)37-25)16-30-13-18-11-20(15-30)23-3-2-4-26(33)31(23)14-18/h2-10,12,18,20,32H,11,13-16H2,1H3/b25-12-
• InChIKey: IPJONUOGMNCCPI-ROTLSHHCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-hydroxy-3-oxo-7-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-hydroxy-3-oxo-7-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164277733
• PubChem CID: 29148365

理论计算性质

• Acid pKa: 6.479218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6072044
• LogD (pH = 7.4): 1.5335892
• Log P: 1.4879411
• 摩尔折射率: 141.8301 cm^3
• 极化性: 52.466736 Å^3
• 极化表面积: 96.38 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