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

• ChemBase编号: 226315
• 分子式: C21H18F3N3O4
• 平均质量: 433.3805296
• 单一同位素质量: 433.12494073
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H18F3N3O4/c22-21(23,24)31-14-9-7-13(8-10-14)25-18(28)12-27-16-5-2-1-4-15(16)19(29)26-11-3-6-17(26)20(27)30/h1-2,4-5,7-10,17H,3,6,11-12H2,(H,25,28)/t17-/m0/s1
• InChIKey: WXRLSNNOPFNBGR-KRWDZBQOSA-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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]acetamide

登记号

• PubChem SID: 164282225
• PubChem CID: 71692264

理论计算性质

• Acid pKa: 12.26651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.035494
• LogD (pH = 7.4): 3.0354884
• Log P: 3.0354943
• 摩尔折射率: 101.0681 cm^3
• 极化性: 38.51353 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 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