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

• ChemBase编号: 193503
• 分子式: C22H23Cl3N4O2S
• 平均质量: 513.86762
• 单一同位素质量: 512.06073004
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccc(cc4)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(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/C22H23Cl3N4O2S/c1-13-5-7-15(8-6-13)19(31)26-20(22(23,24)25)27-21(32)28-10-14-9-16(12-28)17-3-2-4-18(30)29(17)11-14/h2-8,14,16,20H,9-12H2,1H3,(H,26,31)(H,27,32)/t14?,16-,20?/m0/s1
• InChIKey: FHNNLNVJOSXFHS-FXUPRZHBSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2,2,2-trichloro-1-{[(1S,9R)-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-methyl-N-{2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}benzamide

登记号

• PubChem SID: 164249413
• PubChem CID: 16398118

理论计算性质

• Acid pKa: 13.700515
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.400581
• LogD (pH = 7.4): 3.400581
• Log P: 3.4005816
• 摩尔折射率: 135.8559 cm^3
• 极化性: 50.532993 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