3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole

• ChemBase编号: 418329
• 分子式: C21H20F3N3O3
• 平均质量: 419.3970096
• 单一同位素质量: 419.14567618
• SMILES: N1(C(=O)c2noc(c2)COc2cc(C(F)(F)F)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O3/c1-2-18-19-7-4-8-26(19)9-10-27(18)20(28)17-12-16(30-25-17)13-29-15-6-3-5-14(11-15)21(22,23)24/h3-8,11-12,18H,2,9-10,13H2,1H3
• InChIKey: OUQCJJSOGFMGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole
• 别名: 1-ethyl-2-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1018925
• LogD (pH = 7.4): 4.1018925
• Log P: 4.1018925
• 摩尔折射率: 104.0462 cm^3
• 极化性: 38.200836 Å^3
• 极化表面积: 60.5 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: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.84
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4