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

• ChemBase编号: 377458
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-10-14(9-22-6-5-13(20)8-22)21-15(23-10)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,13H,5-6,8-9,20H2,1H3
• InChIKey: MTNNAYCJLWBEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.120625
• LogD (pH = 7.4): 0.044011764
• Log P: 2.1914039
• 摩尔折射率: 91.5293 cm^3
• 极化性: 30.894215 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.85
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3