3,6-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 852077
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2oc3c(c2C)ccc(c3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2/c1-9-4-5-12-11(3)16(26-13(12)6-9)17(25)22-8-15-23-10(2)7-14(24-15)18(19,20)21/h4-7H,8H2,1-3H3,(H,22,25)
• InChIKey: PAZBWLPEMOKQRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.780657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8688707
• LogD (pH = 7.4): 3.868878
• Log P: 3.868878
• 摩尔折射率: 89.8149 cm^3
• 极化性: 33.559387 Å^3
• 极化表面积: 68.02 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: 3.94
• LOG S: -5.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4