2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 594518
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C14H14N4O3/c1-20-7-6-12-16-13(21-17-12)9-18-14(19)11-5-3-2-4-10(11)8-15-18/h2-5,8H,6-7,9H2,1H3
• InChIKey: YJTIKIFXWOIWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}phthalazin-1-one
• 别名: 2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5334361
• LogD (pH = 7.4): 1.5334361
• Log P: 1.5334361
• 摩尔折射率: 77.4071 cm^3
• 极化性: 27.753717 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.86
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5