2-(4-fluorophenoxy)-N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide

• ChemBase编号: 193274
• 分子式: C22H22Cl3FN4O3S
• 平均质量: 547.8574832
• 单一同位素质量: 546.04622284
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)COc4ccc(F)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)F
• InChI: InChI=1S/C22H22Cl3FN4O3S/c23-22(24,25)20(27-18(31)12-33-16-6-4-15(26)5-7-16)28-21(34)29-9-13-8-14(11-29)17-2-1-3-19(32)30(17)10-13/h1-7,13-14,20H,8-12H2,(H,27,31)(H,28,34)
• InChIKey: UBWWLOCXAXVXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}acetamide

登记号

• PubChem SID: 164249184
• PubChem CID: 16398048

理论计算性质

• Acid pKa: 8.899413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6924372
• LogD (pH = 7.4): 2.680617
• Log P: 2.6925912
• 摩尔折射率: 136.3227 cm^3
• 极化性: 51.284866 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds