5-methyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 506034
• 分子式: C15H11N5O3
• 平均质量: 309.27954
• 单一同位素质量: 309.08618924
• SMILES: n1(c(=O)oc2c1cc(cc2)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1onc(n1)c1cccnn1)c(=O)o2
• InChI: InChI=1S/C15H11N5O3/c1-9-4-5-12-11(7-9)20(15(21)22-12)8-13-17-14(19-23-13)10-3-2-6-16-18-10/h2-7H,8H2,1H3
• InChIKey: MIBPLZITNILHBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.653488
• LogD (pH = 7.4): 1.6534897
• Log P: 1.6534897
• 摩尔折射率: 91.7225 cm^3
• 极化性: 30.190153 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.99
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 3