N-(2,4-dimethylphenyl)-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase编号: 217696
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1C[C@@H](C2)O)CC(=O)Nc1c(cc(cc1)C)C)cccc3
• Canonical SMILES: O[C@H]1C[C@@H]2N(C1)C(=O)c1c(N(C2=O)CC(=O)Nc2ccc(cc2C)C)cccc1
• InChI: InChI=1S/C22H23N3O4/c1-13-7-8-17(14(2)9-13)23-20(27)12-25-18-6-4-3-5-16(18)21(28)24-11-15(26)10-19(24)22(25)29/h3-9,15,19,26H,10-12H2,1-2H3,(H,23,27)/t15-,19-/m0/s1
• InChIKey: CZAICPCVDVHNBC-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

登记号

• PubChem SID: 164273606
• PubChem CID: 16407693

理论计算性质

• Acid pKa: 12.257295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4835277
• LogD (pH = 7.4): 1.4835218
• Log P: 1.4835278
• 摩尔折射率: 109.3981 cm^3
• 极化性: 40.757576 Å^3
• 极化表面积: 89.95 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