N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 557368
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H15N5O2/c1-23(18(24)17-20-14-6-2-3-7-15(14)21-17)11-13-9-16(22-25-13)12-5-4-8-19-10-12/h2-10H,11H2,1H3,(H,20,21)
• InChIKey: VRFZOBBWBJPUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.78278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.743074
• LogD (pH = 7.4): 1.7438278
• Log P: 1.7594643
• 摩尔折射率: 91.8569 cm^3
• 极化性: 36.80758 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.42
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4