N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 573838
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H22N2O2S/c1-16-9-11-18(12-10-16)26-14-6-13-23(2)21(24)19-15-20(25-22-19)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3
• InChIKey: CZWMBDIGPCCEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4884014
• LogD (pH = 7.4): 4.4884014
• Log P: 4.4884014
• 摩尔折射率: 107.8172 cm^3
• 极化性: 41.894756 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7