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

• ChemBase编号: 638564
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H22F3N3O3/c21-20(22,23)15-2-1-3-16(10-15)28-13-18-24-17(12-29-18)19(27)26-8-6-25(7-9-26)11-14-4-5-14/h1-3,10,12,14H,4-9,11,13H2
• InChIKey: IIGLTYHOJQMTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0273498
• LogD (pH = 7.4): 2.5259085
• Log P: 2.7444935
• 摩尔折射率: 99.6358 cm^3
• 极化性: 37.23932 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.56
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6