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

• ChemBase编号: 622923
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCc1c(Oc3c(F)cccc3)nccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H15FN4O3/c21-14-5-1-2-6-17(14)28-19-13(4-3-9-22-19)11-23-18(26)12-7-8-15-16(10-12)25-20(27)24-15/h1-10H,11H2,(H,23,26)(H2,24,25,27)
• InChIKey: GQZYXBRYXDGEFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507546
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9639182
• LogD (pH = 7.4): 2.9639692
• Log P: 2.963973
• 摩尔折射率: 103.1963 cm^3
• 极化性: 37.17445 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5