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

• ChemBase编号: 480732
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N6O3/c1-13-20-16(21-27-13)11-22-6-8-23(9-7-22)17(25)12-24-18(26)15-5-3-2-4-14(15)10-19-24/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: NYKHTJIZYHOGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590466
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.57774585
• LogD (pH = 7.4): 0.60268044
• Log P: 0.6030078
• 摩尔折射率: 100.0046 cm^3
• 极化性: 36.434406 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.35
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4