N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 590878
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1noc(c1)COc1ccccc1SC)C
• InChI: InChI=1S/C18H22N2O4S/c1-20(11-18(12-21)7-8-18)17(22)14-9-13(24-19-14)10-23-15-5-3-4-6-16(15)25-2/h3-6,9,21H,7-8,10-12H2,1-2H3
• InChIKey: HAHCWQYIZYGNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-{[2-(methylthio)phenoxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.014461
• LogD (pH = 7.4): 2.014461
• Log P: 2.014461
• 摩尔折射率: 97.8268 cm^3
• 极化性: 37.131546 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.19
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8