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

• ChemBase编号: 535627
• 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)NCCn1c(ncc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C18H20N4O3S/c1-13-19-7-9-22(13)10-8-20-18(23)15-11-14(25-21-15)12-24-16-5-3-4-6-17(16)26-2/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,23)
• InChIKey: ZPEBTMVDHJWYBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9312715
• LogD (pH = 7.4): 1.7015908
• Log P: 1.9429697
• 摩尔折射率: 101.1965 cm^3
• 极化性: 38.04334 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: 1.76
• LOG S: -5.45
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7