2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 778937
• 分子式: C21H17F3N2O3
• 平均质量: 402.3664896
• 单一同位素质量: 402.11912707
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O3/c22-21(23,24)16-6-3-7-17(10-16)28-13-18-11-19(25-29-18)20(27)26-9-8-14-4-1-2-5-15(14)12-26/h1-7,10-11H,8-9,12-13H2
• InChIKey: LAAUGKGZYVCXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.150647
• LogD (pH = 7.4): 4.150647
• Log P: 4.150647
• 摩尔折射率: 100.849 cm^3
• 极化性: 36.76902 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.97
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4