N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 777245
• 分子式: C29H26FN5O2S
• 平均质量: 527.6124432
• 单一同位素质量: 527.17912432
• SMILES: n1(c(nnc1CCNC(=O)c1c(noc1C)c1ccccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2c(C)onc2c2ccccc2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C29H26FN5O2S/c1-19-8-6-7-11-22(19)18-38-29-33-32-25(35(29)24-14-12-23(30)13-15-24)16-17-31-28(36)26-20(2)37-34-27(26)21-9-4-3-5-10-21/h3-15H,16-18H2,1-2H3,(H,31,36)
• InChIKey: SEHGKMCKQPUNMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.854793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.071368
• LogD (pH = 7.4): 6.071395
• Log P: 6.0713954
• 摩尔折射率: 160.3442 cm^3
• 极化性: 57.267933 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -8.74
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9