2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide

• ChemBase编号: 191195
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(/C=N/NC(=O)CN2CCn3c4C2CCCc4c2c3ccc(c2)C)cc(c1OC)OC
• InChI: InChI=1S/C27H32N4O4/c1-17-8-9-21-20(12-17)19-6-5-7-22-26(19)31(21)11-10-30(22)16-25(32)29-28-15-18-13-23(33-2)27(35-4)24(14-18)34-3/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3,(H,29,32)/b28-15+
• InChIKey: JOHSIMWQSZWYTL-RWPZCVJISA-N

名称和登记号

名称

• IUPAC标准名: 2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
• IUPAC传统名: 2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide

登记号

• PubChem SID: 164247105
• PubChem CID: 9631770

理论计算性质

• Acid pKa: 11.701127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5826585
• LogD (pH = 7.4): 3.820959
• Log P: 3.8250465
• 摩尔折射率: 136.1109 cm^3
• 极化性: 52.847004 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers (~1:1)
• 分类: Derivatives & analogs of Natural Compounds