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

• ChemBase编号: 733122
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(c(=O)oc2c1cc(cc2)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1[nH]nc(n1)CCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C19H18N4O2/c1-13-7-9-16-15(11-13)23(19(24)25-16)12-18-20-17(21-22-18)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,21,22)
• InChIKey: DWWVVNYVRCMULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.307888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8616076
• LogD (pH = 7.4): 3.8135924
• Log P: 3.862713
• 摩尔折射率: 95.1697 cm^3
• 极化性: 35.55312 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.45
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5