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

• ChemBase编号: 440128
• 分子式: C29H27N5O3S
• 平均质量: 525.62138
• 单一同位素质量: 525.18346075
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2c(C)onc2c2ccccc2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C29H27N5O3S/c1-20-26(27(33-37-20)22-12-7-4-8-13-22)28(35)30-19-25-31-32-29(38-17-16-21-10-5-3-6-11-21)34(25)23-14-9-15-24(18-23)36-2/h3-15,18H,16-17,19H2,1-2H3,(H,30,35)
• InChIKey: WNZLYKQGEFZSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3092337
• LogD (pH = 7.4): 5.309249
• Log P: 5.3092494
• 摩尔折射率: 161.6054 cm^3
• 极化性: 58.30335 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.15
• LOG S: -7.43
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9