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

• ChemBase编号: 787877
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O3/c1-11-16(20-25-19-11)14-7-4-8-21(14)15(23)10-22-17(24)13-6-3-2-5-12(13)9-18-22/h2-3,5-6,9,14H,4,7-8,10H2,1H3
• InChIKey: OBVOPEWDTRDJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520257
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47587204
• LogD (pH = 7.4): 0.47587204
• Log P: 0.47587204
• 摩尔折射率: 91.1132 cm^3
• 极化性: 33.080067 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.25
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3