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

• ChemBase编号: 589964
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2c(C)onc2c2ccccc2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C25H25N5O2S/c1-4-13-30-21(27-28-25(30)33-16-19-10-8-9-17(2)14-19)15-26-24(31)22-18(3)32-29-23(22)20-11-6-5-7-12-20/h4-12,14H,1,13,15-16H2,2-3H3,(H,26,31)
• InChIKey: JEZWGGDCOAPIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.764945
• LogD (pH = 7.4): 4.7649717
• Log P: 4.764972
• 摩尔折射率: 134.4942 cm^3
• 极化性: 50.79098 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: 3.01
• LOG S: -6.88
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9