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

• ChemBase编号: 96196
• 分子式: C21H18F3NO
• 平均质量: 357.3689296
• 单一同位素质量: 357.13404886
• SMILES: n1(c2c(ccc(c2)C(F)(F)F)Oc2ccc(c3c2CCC3)C)cccc1
• Canonical SMILES: Cc1ccc(c2c1CCC2)Oc1ccc(cc1n1cccc1)C(F)(F)F
• InChI: InChI=1S/C21H18F3NO/c1-14-7-9-19(17-6-4-5-16(14)17)26-20-10-8-15(21(22,23)24)13-18(20)25-11-2-3-12-25/h2-3,7-13H,4-6H2,1H3
• InChIKey: CFIFQWRSOUQLLP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935690
• PubChem SID: 162082845
• PubChem CID: 2781115

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.1675
• LogD (pH = 7.4): 6.1675
• Log P: 6.1675
• 摩尔折射率: 105.9473 cm^3
• 极化性: 35.96672 Å^3
• 极化表面积: 14.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false