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

• ChemBase编号: 530666
• 分子式: C18H20N4O3S2
• 平均质量: 404.5064
• 单一同位素质量: 404.09768252
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H20N4O3S2/c1-22-9-7-20-18(22)27-10-8-19-17(23)14-11-13(25-21-14)12-24-15-5-3-4-6-16(15)26-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,19,23)
• InChIKey: WPNHGOJUIZMXHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6950464
• LogD (pH = 7.4): 2.8697937
• Log P: 2.8726866
• 摩尔折射率: 109.1912 cm^3
• 极化性: 41.111633 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.27
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8