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

• ChemBase编号: 225972
• 分子式: C20H16F3N3O3
• 平均质量: 403.3545496
• 单一同位素质量: 403.11437605
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H16F3N3O3/c21-13-8-11(9-14(22)18(13)23)24-17(27)10-26-15-5-2-1-4-12(15)19(28)25-7-3-6-16(25)20(26)29/h1-2,4-5,8-9,16H,3,6-7,10H2,(H,24,27)/t16-/m0/s1
• InChIKey: AOMZBDXUNNYRRX-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-(3,4,5-trifluorophenyl)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-(3,4,5-trifluorophenyl)acetamide

登记号

• PubChem SID: 164281882
• PubChem CID: 71691967

理论计算性质

• Acid pKa: 12.158165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.032488
• LogD (pH = 7.4): 2.032481
• Log P: 2.0324886
• 摩尔折射率: 98.647 cm^3
• 极化性: 35.845516 Å^3
• 极化表面积: 69.72 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