3-methyl-4-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1,2,5-oxadiazole

• ChemBase编号: 592541
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4O2/c1-11-17(25-28-24-11)16-4-3-9-26(16)10-15-12(2)27-18(23-15)13-5-7-14(8-6-13)19(20,21)22/h5-8,16H,3-4,9-10H2,1-2H3
• InChIKey: HAVQFNKGUYAOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• 别名: 3-methyl-4-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-pyrrolidinyl]-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2559881
• LogD (pH = 7.4): 3.1449568
• Log P: 3.1841002
• 摩尔折射率: 107.3517 cm^3
• 极化性: 35.945286 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.26
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4