(1S,9R)-6-oxo-N-(4-pentafluorophenoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 189515
• 分子式: C24H18F5N3O3
• 平均质量: 491.410036
• 单一同位素质量: 491.12683255
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(Oc5c(c(c(c(c5F)F)F)F)F)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C24H18F5N3O3/c25-18-19(26)21(28)23(22(29)20(18)27)35-15-6-4-14(5-7-15)30-24(34)31-9-12-8-13(11-31)16-2-1-3-17(33)32(16)10-12/h1-7,12-13H,8-11H2,(H,30,34)
• InChIKey: VYUUKHXHVFEMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-6-oxo-N-(4-pentafluorophenoxyphenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-6-oxo-N-(4-pentafluorophenoxyphenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164245425
• PubChem CID: 1795476

理论计算性质

• Acid pKa: 13.849123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4515846
• LogD (pH = 7.4): 3.4515843
• Log P: 3.4515846
• 摩尔折射率: 118.9488 cm^3
• 极化性: 42.36009 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 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