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

• ChemBase编号: 759054
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c2c(CNC(=O)c3ncoc3CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCc1ocnc1C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c1-2-16-17(23-12-26-16)19(25)21-10-13-6-5-9-20-18(13)24-11-22-14-7-3-4-8-15(14)24/h3-9,11-12H,2,10H2,1H3,(H,21,25)
• InChIKey: JREXDFALKZWARG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2218785
• LogD (pH = 7.4): 2.3643103
• Log P: 2.3665385
• 摩尔折射率: 106.7175 cm^3
• 极化性: 37.20714 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.2
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4