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

• ChemBase编号: 512290
• 分子式: C25H26ClN5O2S
• 平均质量: 496.02424
• 单一同位素质量: 495.14957378
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1SCc1ccccc1Cl)CNC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C25H26ClN5O2S/c1-16(2)14-31-21(28-29-25(31)34-15-19-11-7-8-12-20(19)26)13-27-24(32)22-17(3)33-30-23(22)18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,27,32)
• InChIKey: SDBWANBGOQGWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.680988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3686204
• LogD (pH = 7.4): 5.368648
• Log P: 5.3686485
• 摩尔折射率: 138.8393 cm^3
• 极化性: 52.894665 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: 3.91
• LOG S: -6.91
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8