3-chloro-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)benzamide

• ChemBase编号: 192990
• 分子式: C21H20Cl4N4O2S
• 平均质量: 534.2861
• 单一同位素质量: 532.00610762
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4cc(Cl)ccc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H20Cl4N4O2S/c22-15-4-1-3-13(8-15)18(31)26-19(21(23,24)25)27-20(32)28-9-12-7-14(11-28)16-5-2-6-17(30)29(16)10-12/h1-6,8,12,14,19H,7,9-11H2,(H,26,31)(H,27,32)
• InChIKey: YKPQTAISBXOAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-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)benzamide
• IUPAC传统名: 3-chloro-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}benzamide

登记号

• PubChem SID: 164248900
• PubChem CID: 16397973

理论计算性质

• Acid pKa: 13.640981
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4912043
• LogD (pH = 7.4): 3.491204
• Log P: 3.4912047
• 摩尔折射率: 135.6195 cm^3
• 极化性: 50.702545 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 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