2-(3-butyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide

• ChemBase编号: 783896
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)NCc1c(onc1C)C)c1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1c1ccccc1)CC(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C20H25N5O3/c1-4-5-11-18-22-24(20(27)25(18)16-9-7-6-8-10-16)13-19(26)21-12-17-14(2)23-28-15(17)3/h6-10H,4-5,11-13H2,1-3H3,(H,21,26)
• InChIKey: AHHGWSMTFDDGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-butyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]acetamide
• 别名: 2-(3-butyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(3,5-dimethyl-4-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.695714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4497495
• LogD (pH = 7.4): 2.4497917
• Log P: 2.4497921
• 摩尔折射率: 105.1648 cm^3
• 极化性: 39.575172 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.74
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 8