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

• ChemBase编号: 410461
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: n1(c(=O)oc2c1cc(cc2)C)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1[nH]nc(n1)c1ccccc1)c(=O)o2
• InChI: InChI=1S/C17H14N4O2/c1-11-7-8-14-13(9-11)21(17(22)23-14)10-15-18-16(20-19-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19,20)
• InChIKey: BWOFSYSXSKNVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.012167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4783258
• LogD (pH = 7.4): 3.3877604
• Log P: 3.4796963
• 摩尔折射率: 96.6335 cm^3
• 极化性: 32.701485 Å^3
• 极化表面积: 71.11 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: 3.03
• LOG S: -4.02
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3