2-(2,6-dimethylphenoxy)-N'-(2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene)acetohydrazide

• ChemBase编号: 201327
• 分子式: C30H31N5O4
• 平均质量: 525.59824
• 单一同位素质量: 525.2376045
• SMILES: N1(C(=O)C(=NNC(=O)COc2c(cccc2C)C)c2c1cccc2)CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: O=C(COc1c(C)cccc1C)NN=C1C(=O)N(c2c1cccc2)CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H31N5O4/c1-19-7-5-8-20(2)29(19)39-17-26(36)31-32-28-23-9-3-4-10-25(23)35(30(28)38)18-33-14-21-13-22(16-33)24-11-6-12-27(37)34(24)15-21/h3-12,21-22H,13-18H2,1-2H3,(H,31,36)
• InChIKey: XRMAYSDANCORFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylphenoxy)-N'-(2-oxo-1-{[(1R,9R)-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)acetohydrazide
• IUPAC传统名: 2-(2,6-dimethylphenoxy)-N'-(2-oxo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indol-3-ylidene)acetohydrazide

登记号

• PubChem SID: 164257237
• PubChem CID: 71753173

理论计算性质

• Acid pKa: 11.277154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6030085
• LogD (pH = 7.4): 2.7458508
• Log P: 2.8243384
• 摩尔折射率: 149.6219 cm^3
• 极化性: 56.0546 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E & Rotamers
• 分类: Derivatives & analogs of Natural Compounds