2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 864287
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)c1cc2cc(oc2cc1)C)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)cc(o3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2/c1-10-7-15(18(19,20)21)24-16(23-10)5-6-22-17(25)12-3-4-14-13(9-12)8-11(2)26-14/h3-4,7-9H,5-6H2,1-2H3,(H,22,25)
• InChIKey: BAFQKHQQABHSRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3409238
• LogD (pH = 7.4): 3.3409417
• Log P: 3.340942
• 摩尔折射率: 89.7041 cm^3
• 极化性: 33.624977 Å^3
• 极化表面积: 68.02 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: 3.25
• LOG S: -4.62
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5