N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 453106
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H16N4O2/c1-11-14(15(20-22-11)12-5-3-2-4-6-12)16(21)18-8-7-13-9-17-10-19-13/h2-6,9-10H,7-8H2,1H3,(H,17,19)(H,18,21)
• InChIKey: QKTLNBIJGOVPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.031386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7801328
• LogD (pH = 7.4): 1.5172057
• Log P: 1.5692323
• 摩尔折射率: 83.1336 cm^3
• 极化性: 31.9557 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 0.34
• LOG S: -2.96
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5