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)furan-2-carboxamide

• ChemBase编号: 192933
• 分子式: C19H19Cl3N4O3S
• 平均质量: 489.80316
• 单一同位素质量: 488.02434453
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4occc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(C(Cl)(Cl)Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C19H19Cl3N4O3S/c20-19(21,22)17(23-16(28)14-4-2-6-29-14)24-18(30)25-8-11-7-12(10-25)13-3-1-5-15(27)26(13)9-11/h1-6,11-12,17H,7-10H2,(H,23,28)(H,24,30)/t11?,12-,17?/m0/s1
• InChIKey: LTFFBQGQKWZKLL-JKGQDXBKSA-N

名称和登记号

名称

• IUPAC标准名: 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)furan-2-carboxamide
• IUPAC传统名: 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}furan-2-carboxamide

登记号

• PubChem SID: 164248843
• PubChem CID: 16397955

理论计算性质

• Acid pKa: 12.444241
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9474062
• LogD (pH = 7.4): 1.9474027
• Log P: 1.9474068
• 摩尔折射率: 123.2056 cm^3
• 极化性: 45.75176 Å^3
• 极化表面积: 77.82 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