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

• ChemBase编号: 226428
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C23H28N4O3S/c1-23(2,3)18-14-31-20(25-18)10-11-24-19(28)13-27-16-8-5-4-7-15(16)21(29)26-12-6-9-17(26)22(27)30/h4-5,7-8,14,17H,6,9-13H2,1-3H3,(H,24,28)/t17-/m0/s1
• InChIKey: NSDMROYBYBLHGZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(7S)-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-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(7S)-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: 164282338
• PubChem CID: 71692370

理论计算性质

• Acid pKa: 14.504405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2109907
• LogD (pH = 7.4): 2.2111638
• Log P: 2.211166
• 摩尔折射率: 118.5807 cm^3
• 极化性: 45.377155 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 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