1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 507892
• 分子式: C23H22F3N3O3
• 平均质量: 445.4342896
• 单一同位素质量: 445.16132624
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O3/c1-15-20(27-22(32-15)16-6-8-17(9-7-16)23(24,25)26)13-28-10-11-29(21(30)14-28)18-4-3-5-19(12-18)31-2/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: IRYQHTBKRXWADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3654351
• LogD (pH = 7.4): 3.4855726
• Log P: 3.487341
• 摩尔折射率: 122.9849 cm^3
• 极化性: 42.691593 Å^3
• 极化表面积: 58.81 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: 4.98
• LOG S: -4.67
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4