2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase编号: 193913
• 分子式: C19H17Cl2N3O2S
• 平均质量: 422.32818
• 单一同位素质量: 421.04185316
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4c(cc(cc4)Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H17Cl2N3O2S/c20-13-4-5-14(15(21)7-13)18(26)22-19(27)23-8-11-6-12(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,22,26,27)/t11-,12-/m1/s1
• InChIKey: VARQQTKKMLANOU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC传统名: 2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

登记号

• PubChem SID: 164249823
• PubChem CID: 1798137

理论计算性质

• Acid pKa: 13.578617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9372842
• LogD (pH = 7.4): 2.9372842
• Log P: 2.9372847
• 摩尔折射率: 113.0078 cm^3
• 极化性: 42.172523 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds