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

• ChemBase编号: 578744
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C19H22N4O3S/c1-4-23-10-9-20-18(23)12-22(2)19(24)15-11-14(26-21-15)13-25-16-7-5-6-8-17(16)27-3/h5-11H,4,12-13H2,1-3H3
• InChIKey: HGAURCLRZDJZOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8620332
• LogD (pH = 7.4): 2.3796508
• Log P: 2.3963077
• 摩尔折射率: 106.2517 cm^3
• 极化性: 39.873264 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.55
• LOG S: -4.24
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6