5-[2-(methylsulfanyl)phenoxymethyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 525849
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H22N2O3S/c1-27-20-12-6-5-11-19(20)25-15-17-14-18(23-26-17)21(24)22-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3,(H,22,24)
• InChIKey: XCSXYTZTRZGTBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.370681
• LogD (pH = 7.4): 4.3706746
• Log P: 4.370681
• 摩尔折射率: 108.7839 cm^3
• 极化性: 41.26936 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.49
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8