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

• ChemBase编号: 860351
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1cccnc1n1cncc1)C
• InChI: InChI=1S/C17H19N5O2/c1-12(2)8-14-9-15(24-21-14)17(23)20-10-13-4-3-5-19-16(13)22-7-6-18-11-22/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,23)
• InChIKey: OCBXRDJVAPRTOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.385918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3090049
• LogD (pH = 7.4): 1.7361151
• Log P: 1.7600251
• 摩尔折射率: 100.4382 cm^3
• 极化性: 33.42074 Å^3
• 极化表面积: 85.84 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: 0.75
• LOG S: -2.21
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6