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

• ChemBase编号: 226076
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(c(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O3S/c1-3-14-12(2)28-20(21-14)22-17(25)11-24-15-8-5-4-7-13(15)18(26)23-10-6-9-16(23)19(24)27/h4-5,7-8,16H,3,6,9-11H2,1-2H3,(H,21,22,25)/t16-/m0/s1
• InChIKey: HOHZXVOBQMBJQV-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281986
• PubChem CID: 71692055

理论计算性质

• Acid pKa: 10.670061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4251869
• LogD (pH = 7.4): 2.4249701
• Log P: 2.4251924
• 摩尔折射率: 106.9542 cm^3
• 极化性: 39.801865 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 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