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

• ChemBase编号: 864503
• 分子式: C28H24ClN5O2S
• 平均质量: 530.04046
• 单一同位素质量: 529.13392371
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: Clc1ccccc1CSc1nnc(n1Cc1ccccc1)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C28H24ClN5O2S/c1-19-25(26(33-36-19)21-12-6-3-7-13-21)27(35)30-16-24-31-32-28(34(24)17-20-10-4-2-5-11-20)37-18-22-14-8-9-15-23(22)29/h2-15H,16-18H2,1H3,(H,30,35)
• InChIKey: NRMLSAJJPLUFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.848792
• LogD (pH = 7.4): 5.8488183
• Log P: 5.848819
• 摩尔折射率: 149.7077 cm^3
• 极化性: 56.961067 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: 4.02
• LOG S: -8.86
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9