4-chloro-N'-[(3E)-2-oxo-1-{[(1S,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]benzohydrazide

• ChemBase编号: 194800
• 分子式: C27H24ClN5O3
• 平均质量: 501.96416
• 单一同位素质量: 501.15676733
• SMILES: N1(C(=O)/C(=N/NC(=O)c2ccc(cc2)Cl)/c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N/N=C/1\c2ccccc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H24ClN5O3/c28-20-10-8-18(9-11-20)26(35)30-29-25-21-4-1-2-5-23(21)33(27(25)36)16-31-13-17-12-19(15-31)22-6-3-7-24(34)32(22)14-17/h1-11,17,19H,12-16H2,(H,30,35)/b29-25+/t17?,19-/m0/s1
• InChIKey: RTBOJGDLHOQVOG-FPFZINIYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250710
• PubChem CID: 5580821

理论计算性质

• Acid pKa: 10.295344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5175111
• LogD (pH = 7.4): 2.6598952
• Log P: 2.7388113
• 摩尔折射率: 139.0527 cm^3
• 极化性: 51.672264 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds