(5E)-1-(4-fluorophenyl)-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 188950
• 分子式: C27H22FN3O5
• 平均质量: 487.4790832
• 单一同位素质量: 487.15434904
• SMILES: N1(C(=O)/C(=C/c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)NC1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)NC(=O)/C(=C\c2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)/C1=O
• InChI: InChI=1S/C27H22FN3O5/c1-14-19-12-15-4-2-10-30-11-3-5-18(22(15)30)23(19)36-26(34)20(14)13-21-24(32)29-27(35)31(25(21)33)17-8-6-16(28)7-9-17/h6-9,12-13H,2-5,10-11H2,1H3,(H,29,32,35)/b21-13+
• InChIKey: JXUNABJPIRAIRO-FYJGNVAPSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-(4-fluorophenyl)-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5E)-1-(4-fluorophenyl)-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164244860
• PubChem CID: 1789102

理论计算性质

• Acid pKa: 7.310748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.781719
• LogD (pH = 7.4): 3.4516199
• Log P: 3.7936356
• 摩尔折射率: 130.3502 cm^3
• 极化性: 48.158348 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2
• 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