N'-(2-oxo-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene)-2-{[(E)-[1-(thiophen-2-yl)ethylidene]amino]oxy}acetohydrazide

• ChemBase编号: 189561
• 分子式: C28H28N6O4S
• 平均质量: 544.62472
• 单一同位素质量: 544.18927441
• SMILES: N1(C(=O)C(=NNC(=O)CO/N=C(/c2sccc2)\C)c2c1cccc2)CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: O=C(NN=C1C(=O)N(c2c1cccc2)CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)CO/N=C(/c1cccs1)\C
• InChI: InChI=1S/C28H28N6O4S/c1-18(24-9-5-11-39-24)31-38-16-25(35)29-30-27-21-6-2-3-7-23(21)34(28(27)37)17-32-13-19-12-20(15-32)22-8-4-10-26(36)33(22)14-19/h2-11,19-20H,12-17H2,1H3,(H,29,35)/b30-27?,31-18+
• InChIKey: LHUOSFJZHJWCKS-NFGVBWQJSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-oxo-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene)-2-{[(E)-[1-(thiophen-2-yl)ethylidene]amino]oxy}acetohydrazide
• IUPAC传统名: N'-(2-oxo-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene)-2-{[(E)-[1-(thiophen-2-yl)ethylidene]amino]oxy}acetohydrazide

登记号

• PubChem SID: 164245471
• PubChem CID: 71753129

理论计算性质

• Acid pKa: 11.255317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.59174734
• LogD (pH = 7.4): 1.7346456
• Log P: 1.8131363
• 摩尔折射率: 148.673 cm^3
• 极化性: 55.641087 Å^3
• 极化表面积: 106.91 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: Z/E
• 分类: Derivatives & analogs of Natural Compounds