2-chloro-N-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 234454
• 分子式: C14H15Cl2F3N2O2
• 平均质量: 371.1823096
• 单一同位素质量: 370.04626775
• SMILES: c1(C(F)(F)F)c(NC(=O)CN(C(=O)CCl)C(C)C)ccc(c1)Cl
• Canonical SMILES: ClCC(=O)N(C(C)C)CC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H15Cl2F3N2O2/c1-8(2)21(13(23)6-15)7-12(22)20-11-4-3-9(16)5-10(11)14(17,18)19/h3-5,8H,6-7H2,1-2H3,(H,20,22)
• InChIKey: NCFQQSCEJZFFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-chloro-N-({[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl}methyl)-N-isopropylacetamide
• 别名: 2-chloro-N-(2-{[4-chloro-2-(trifluoromethyl)phenyl]amino}-2-oxoethyl)-N-isopropylacetamide

登记号

• MDL号: MFCD05270870
• PubChem SID: 164290364
• PubChem CID: 2103995

理论计算性质

• Acid pKa: 12.2774515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.121969
• LogD (pH = 7.4): 3.1219635
• Log P: 3.121969
• 摩尔折射率: 83.3203 cm^3
• 极化性: 30.708801 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.778

产品相关信息

• 纯度: 95%