2-chloro-N-{phenyl[2-(trifluoromethyl)-1H-1,3-benzodiazol-5-yl]methyl}acetamide

• ChemBase编号: 253993
• 分子式: C17H13ClF3N3O
• 平均质量: 367.7528296
• 单一同位素质量: 367.06992439
• SMILES: c1(nc2c([nH]1)ccc(C(NC(=O)CCl)c1ccccc1)c2)C(F)(F)F
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)nc([nH]2)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H13ClF3N3O/c18-9-14(25)24-15(10-4-2-1-3-5-10)11-6-7-12-13(8-11)23-16(22-12)17(19,20)21/h1-8,15H,9H2,(H,22,23)(H,24,25)
• InChIKey: XOPMOURJFBEDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{phenyl[2-(trifluoromethyl)-1H-1,3-benzodiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{phenyl[2-(trifluoromethyl)-1H-1,3-benzodiazol-5-yl]methyl}acetamide
• 别名: 2-chloro-N-{phenyl[2-(trifluoromethyl)-1H-1,3-benzodiazol-5-yl]methyl}acetamide

登记号

• MDL号: MFCD13368187
• PubChem SID: 164309903
• PubChem CID: 47002125

理论计算性质

• Acid pKa: 8.962107
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7800543
• LogD (pH = 7.4): 3.770693
• Log P: 3.7810965
• 摩尔折射率: 87.3726 cm^3
• 极化性: 33.842987 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 193 - 195°C
• 疏水性(logP): 3.398

产品相关信息

• 纯度: 95%