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

• ChemBase编号: 630832
• 分子式: C25H24ClN5O2S
• 平均质量: 494.00836
• 单一同位素质量: 493.13392371
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1c(noc1C)c1ccccc1)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1c(C)onc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H24ClN5O2S/c1-16(26)15-34-25-29-28-23(31(25)3)20(14-18-10-6-4-7-11-18)27-24(32)21-17(2)33-30-22(21)19-12-8-5-9-13-19/h4-13,20H,1,14-15H2,2-3H3,(H,27,32)
• InChIKey: HQAMWFUIQILELM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8329983
• LogD (pH = 7.4): 4.833023
• Log P: 4.833024
• 摩尔折射率: 138.8235 cm^3
• 极化性: 52.61433 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: 3.42
• LOG S: -7.17
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9