2-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 492236
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cccnc1n1cncc1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-13-20-11(2)14(23-13)16(22)19-9-12-5-4-6-18-15(12)21-8-7-17-10-21/h4-8,10H,3,9H2,1-2H3,(H,19,22)
• InChIKey: BKLHCIQYDWMKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.849677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27782843
• LogD (pH = 7.4): 0.7049777
• Log P: 0.72884816
• 摩尔折射率: 94.9967 cm^3
• 极化性: 31.512077 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.6
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5