N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 315450
• 分子式: C19H22ClN5O4S2
• 平均质量: 483.99208
• 单一同位素质量: 483.08017389
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNS(=O)(=O)c2c(C)noc2C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C19H22ClN5O4S2/c1-12(20)11-30-19-23-22-17(25(19)15-5-7-16(28-4)8-6-15)9-10-21-31(26,27)18-13(2)24-29-14(18)3/h5-8,21H,1,9-11H2,2-4H3
• InChIKey: OQTPVTPUIPKKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.358123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.198357
• LogD (pH = 7.4): 2.1589668
• Log P: 2.198918
• 摩尔折射率: 133.8769 cm^3
• 极化性: 47.405888 Å^3
• 极化表面积: 112.14 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: 9
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.54
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 8