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

• ChemBase编号: 407958
• 分子式: C18H22FN5O4S2
• 平均质量: 455.5267832
• 单一同位素质量: 455.10972443
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC(c1n(c(nn1)SCCOc1ccc(F)cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NS(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H22FN5O4S2/c1-11-16(13(3)28-22-11)30(25,26)23-12(2)17-20-21-18(24(17)4)29-10-9-27-15-7-5-14(19)6-8-15/h5-8,12,23H,9-10H2,1-4H3
• InChIKey: BONXKXKZTRXMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.849121
• 摩尔折射率: 114.001 cm^3
• 极化性: 42.975376 Å^3
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.326411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8485203
• LogD (pH = 7.4): 1.8063263

Provided by Chembridge

• Log P: 1.84
• LOG S: -5.03
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 9
• 质子供体: 1