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

• ChemBase编号: 556822
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1nccn1CC
• InChI: InChI=1S/C18H20N4O3S/c1-3-22-9-8-19-17(22)11-20-18(23)14-10-13(25-21-14)12-24-15-6-4-5-7-16(15)26-2/h4-10H,3,11-12H2,1-2H3,(H,20,23)
• InChIKey: OSJNBGGJEXGGDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.099526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6352236
• LogD (pH = 7.4): 2.1557517
• Log P: 2.1726315
• 摩尔折射率: 101.355 cm^3
• 极化性: 38.038563 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.14
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6