N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 348469
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1cc(no1)c1ccncc1)C)cc2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H17N5O2/c1-12-21-16-4-3-14(9-18(16)22-12)19(25)24(2)11-15-10-17(23-26-15)13-5-7-20-8-6-13/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: DHFWCNPMKMSKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N,2-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.202484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2190022
• LogD (pH = 7.4): 1.4997898
• Log P: 1.504984
• 摩尔折射率: 96.8204 cm^3
• 极化性: 38.55681 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: -0.35
• LOG S: -2.74
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4