N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 753187
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)NCCSc1nccn1C
• InChI: InChI=1S/C18H20N4O2S/c1-13(14-6-4-3-5-7-14)15-12-16(24-21-15)17(23)19-9-11-25-18-20-8-10-22(18)2/h3-8,10,12-13H,9,11H2,1-2H3,(H,19,23)
• InChIKey: UIYJJXNADAYVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-(1-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.418049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6228726
• LogD (pH = 7.4): 2.7975903
• Log P: 2.8005135
• 摩尔折射率: 99.6164 cm^3
• 极化性: 37.28127 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.08
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7