3-methyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 724492
• 分子式: C17H16F3N3O4
• 平均质量: 383.3218496
• 单一同位素质量: 383.10929067
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O4/c1-10-15(24)21-5-6-23(10)16(25)13-8-27-14(22-13)9-26-12-4-2-3-11(7-12)17(18,19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24)
• InChIKey: BVBAJJRSYULLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazin-2-one
• IUPAC传统名: 3-methyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazin-2-one
• 别名: 3-methyl-4-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.865633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4087528
• LogD (pH = 7.4): 1.4087515
• Log P: 1.4087528
• 摩尔折射率: 86.9721 cm^3
• 极化性: 32.330013 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.51
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4