4-{4-cyano-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-2-yl}-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 222437
• 分子式: C23H23N5O4S
• 平均质量: 465.52482
• 单一同位素质量: 465.14707524
• SMILES: c1(c(nc(o1)c1ccc(S(=O)(=O)N(C)C)cc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C23H23N5O4S/c1-26(2)33(30,31)18-8-6-16(7-9-18)22-25-19(11-24)23(32-22)27-12-15-10-17(14-27)20-4-3-5-21(29)28(20)13-15/h3-9,15,17H,10,12-14H2,1-2H3
• InChIKey: GKMKBWOQAUPCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-cyano-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-2-yl}-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-{4-cyano-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-2-yl}-N,N-dimethylbenzenesulfonamide

登记号

• PubChem SID: 164278347
• PubChem CID: 39378092

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3455966
• LogD (pH = 7.4): 1.3455966
• Log P: 1.3455966
• 摩尔折射率: 135.0867 cm^3
• 极化性: 47.362217 Å^3
• 极化表面积: 110.75 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: Rare Derivatives of Natural Compounds