4-methoxy-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: 192924
• 分子式: C22H23Cl3N4O3S
• 平均质量: 529.86702
• 单一同位素质量: 528.05564466
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccc(cc4)OC)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23Cl3N4O3S/c1-32-16-7-5-14(6-8-16)19(31)26-20(22(23,24)25)27-21(33)28-10-13-9-15(12-28)17-3-2-4-18(30)29(17)11-13/h2-8,13,15,20H,9-12H2,1H3,(H,26,31)(H,27,33)
• InChIKey: OAQRMMADAQQUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-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: 4-methoxy-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: 164248834
• PubChem CID: 16397951

理论计算性质

• Acid pKa: 13.692642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7294881
• LogD (pH = 7.4): 2.7294881
• Log P: 2.7294888
• 摩尔折射率: 137.2779 cm^3
• 极化性: 51.32249 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 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