1-(furan-2-carbonyl)-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

• ChemBase编号: 413937
• 分子式: C21H20F3N3O3
• 平均质量: 419.3970096
• 单一同位素质量: 419.14567618
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1ccco1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O3/c1-14-17(25-19(30-14)15-4-2-5-16(12-15)21(22,23)24)13-26-7-9-27(10-8-26)20(28)18-6-3-11-29-18/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: MOAHCXRCLRGIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-(2-furoyl)-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 62.72 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7283945
• LogD (pH = 7.4): 3.023206
• Log P: 3.028621
• 摩尔折射率: 114.3956 cm^3
• 极化性: 38.7662 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5