N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 457637
• 分子式: C21H26ClN5O2S
• 平均质量: 447.98144
• 单一同位素质量: 447.14957378
• SMILES: n1(c(nnc1CNC(=O)Cc1c(onc1C)C)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1nnc(n1CC(C)C)SCc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN5O2S/c1-13(2)11-27-19(10-23-20(28)9-17-14(3)26-29-15(17)4)24-25-21(27)30-12-16-7-5-6-8-18(16)22/h5-8,13H,9-12H2,1-4H3,(H,23,28)
• InChIKey: HSNRARJFVLFWNI-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]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.30658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4470336
• LogD (pH = 7.4): 3.4471028
• Log P: 3.4471085
• 摩尔折射率: 122.718 cm^3
• 极化性: 45.796337 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: 1.58
• LOG S: -6.0
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8