2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide

• ChemBase编号: 758702
• 分子式: C25H26FN5O2S
• 平均质量: 479.5696432
• 单一同位素质量: 479.17912432
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)Cc1c(onc1C)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H26FN5O2S/c1-16-20(17(2)33-30-16)14-23(32)27-22(13-18-9-5-4-6-10-18)24-28-29-25(31(24)3)34-15-19-11-7-8-12-21(19)26/h4-12,22H,13-15H2,1-3H3,(H,27,32)
• InChIKey: OVDCRQIMBCROEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.840781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.966481
• LogD (pH = 7.4): 3.9665384
• Log P: 3.9665532
• 摩尔折射率: 133.4983 cm^3
• 极化性: 49.4782 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -7.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9