N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 720652
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C17H16N4O3/c1-11-5-2-3-7-14(11)24-16-12(6-4-8-18-16)9-19-15(22)13-10-20-17(23)21-13/h2-8,10H,9H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: FHHVRPONQFUJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1297035
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.791292
• LogD (pH = 7.4): 1.7840407
• Log P: 1.7914516
• 摩尔折射率: 88.42 cm^3
• 极化性: 33.335163 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: 2.3
• LOG S: -3.53
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5