N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 587079
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)cc2)C(C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)nc(o3)C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4O2/c1-10(2)18-25-13-9-12(4-5-14(13)28-18)17(27)23-7-6-16-24-11(3)8-15(26-16)19(20,21)22/h4-5,8-10H,6-7H2,1-3H3,(H,23,27)
• InChIKey: MERUKICHGYNJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4966135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7853177
• LogD (pH = 7.4): 3.7853367
• Log P: 3.785337
• 摩尔折射率: 96.0205 cm^3
• 极化性: 36.44887 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.98
• LOG S: -6.88
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4