2-(4-methoxyphenoxy)-N'-[(3Z)-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]acetohydrazide

• ChemBase编号: 191536
• 分子式: C28H29N5O4
• 平均质量: 499.56096
• 单一同位素质量: 499.22195443
• SMILES: N1(C(=O)/C(=N\NC(=O)COc2ccc(cc2)OC)/c2c1cccc2)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N/N=C\1/c2ccccc2N(C1=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C28H29N5O4/c1-36-21-11-13-22(14-12-21)37-18-26(34)30-31-27-23-8-2-3-10-25(23)33(28(27)35)19-32-16-5-4-9-24(32)20-7-6-15-29-17-20/h2-3,6-8,10-15,17,24H,4-5,9,16,18-19H2,1H3,(H,30,34)/b31-27-
• InChIKey: IPDCVXXNSMFTCE-QVTSOHHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-N'-[(3Z)-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]acetohydrazide
• IUPAC传统名: 2-(4-methoxyphenoxy)-N'-[(3Z)-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indol-3-ylidene]acetohydrazide

登记号

• PubChem SID: 164247446
• PubChem CID: 9632557

理论计算性质

• Acid pKa: 11.277156
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1019049
• LogD (pH = 7.4): 3.092005
• Log P: 3.1437335
• 摩尔折射率: 138.0357 cm^3
• 极化性: 53.411438 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 8
• 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