3-methyl-4-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 416020
• 分子式: C19H17F3N4O4
• 平均质量: 422.3578896
• 单一同位素质量: 422.1201897
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O4/c1-11-17(25-30-23-11)16-6-3-7-26(16)18(27)15-9-14(29-24-15)10-28-13-5-2-4-12(8-13)19(20,21)22/h2,4-5,8-9,16H,3,6-7,10H2,1H3
• InChIKey: LHFOOZNQTXOQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-{1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5301995
• LogD (pH = 7.4): 2.5301995
• Log P: 2.5301995
• 摩尔折射率: 99.2656 cm^3
• 极化性: 35.77977 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.93
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5