3-(3-methyl-1,2-oxazol-5-yl)-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 712711
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1(c(c2onc(c2)C)n[nH]c1=O)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(=O)[nH]nc1c1onc(c1)C
• InChI: InChI=1S/C14H14N4O2/c1-9-4-3-5-11(6-9)8-18-13(15-16-14(18)19)12-7-10(2)17-20-12/h3-7H,8H2,1-2H3,(H,16,19)
• InChIKey: AKVLDDSRNATSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2-oxazol-5-yl)-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(3-methyl-1,2-oxazol-5-yl)-4-[(3-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methylbenzyl)-5-(3-methylisoxazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.029592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1717875
• LogD (pH = 7.4): 2.170862
• Log P: 2.1718032
• 摩尔折射率: 74.2976 cm^3
• 极化性: 27.322102 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.4
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3