2-chloro-N-{2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl}acetamide

• ChemBase编号: 96193
• 分子式: C19H17ClF3NO2
• 平均质量: 383.7919896
• 单一同位素质量: 383.08999113
• SMILES: O(c1ccc(c2c1CCC2)C)c1ccc(cc1NC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Oc1ccc(c2c1CCC2)C)C(F)(F)F
• InChI: InChI=1S/C19H17ClF3NO2/c1-11-5-7-16(14-4-2-3-13(11)14)26-17-8-6-12(19(21,22)23)9-15(17)24-18(25)10-20/h5-9H,2-4,10H2,1H3,(H,24,25)
• InChIKey: TXYWRAWPGIYDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl}acetamide
• 别名: 2-chloro-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD01570865
• PubChem SID: 162082842
• PubChem CID: 2781110

理论计算性质

• Acid pKa: 11.765474
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.6475425
• LogD (pH = 7.4): 5.647525
• Log P: 5.6475425
• 摩尔折射率: 95.8111 cm^3
• 极化性: 34.878757 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false