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

• ChemBase编号: 377394
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c1(nc2c(o1)cc(C(=O)NCCc1nc(C(F)(F)F)cc(n1)C)cc2)C1CC1
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)oc(n3)C2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-10-8-15(19(20,21)22)26-16(24-10)6-7-23-17(27)12-4-5-13-14(9-12)28-18(25-13)11-2-3-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,23,27)
• InChIKey: IQXGHXTVDFFBSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3148813
• LogD (pH = 7.4): 3.3149023
• Log P: 3.3149028
• 摩尔折射率: 94.2183 cm^3
• 极化性: 35.745102 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: 2.5
• LOG S: -6.62
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5