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

• ChemBase编号: 354670
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)c1c(noc1C)c1ccccc1)C)C
• Canonical SMILES: CC(c1nnc(n1C)SCc1ccccc1C)NC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C24H25N5O2S/c1-15-10-8-9-13-19(15)14-32-24-27-26-22(29(24)4)16(2)25-23(30)20-17(3)31-28-21(20)18-11-6-5-7-12-18/h5-13,16H,14H2,1-4H3,(H,25,30)
• InChIKey: IHEWZQOLRFEZSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.60246
• LogD (pH = 7.4): 4.602486
• Log P: 4.6024866
• 摩尔折射率: 129.8254 cm^3
• 极化性: 49.108456 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -7.4
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7