N-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 607252
• 分子式: C15H10ClF3N4O
• 平均质量: 354.7143096
• 单一同位素质量: 354.0495233
• SMILES: c1(cc(no1)CNc1nc(C(F)(F)F)ccn1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1onc(c1)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H10ClF3N4O/c16-10-3-1-9(2-4-10)12-7-11(23-24-12)8-21-14-20-6-5-13(22-14)15(17,18)19/h1-7H,8H2,(H,20,21,22)
• InChIKey: KCAUVWNKIYDKBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.624675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8060813
• LogD (pH = 7.4): 3.8067513
• Log P: 3.80676
• 摩尔折射率: 83.8147 cm^3
• 极化性: 31.07349 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.71
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5