N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 535230
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H20N4O2/c1-10(2)14-9-13(21-23-14)17(22)18-8-7-15-19-12-6-4-5-11(3)16(12)20-15/h4-6,9-10H,7-8H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: KBFAMNLYYGRRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.053393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.337884
• LogD (pH = 7.4): 2.7112856
• Log P: 2.7193463
• 摩尔折射率: 87.8391 cm^3
• 极化性: 33.9533 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.11
• LOG S: -3.27
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5