N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 744734
• 分子式: C19H24ClN5O3S2
• 平均质量: 470.00856
• 单一同位素质量: 469.10090933
• SMILES: n1(c(nnc1CNS(=O)(=O)c1c(onc1C)C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1SCc1ccccc1Cl)CNS(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C19H24ClN5O3S2/c1-12(2)10-25-17(9-21-30(26,27)18-13(3)24-28-14(18)4)22-23-19(25)29-11-15-7-5-6-8-16(15)20/h5-8,12,21H,9-11H2,1-4H3
• InChIKey: NTTBULSCTCXQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.335785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.221744
• LogD (pH = 7.4): 3.1803985
• Log P: 3.2223337
• 摩尔折射率: 121.7461 cm^3
• 极化性: 46.252438 Å^3
• 极化表面积: 102.91 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: 8
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.99
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 7