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

• ChemBase编号: 558307
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O3/c1-12-9-16(25-20-12)15-7-4-8-21(15)17(23)11-22-18(24)14-6-3-2-5-13(14)10-19-22/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3
• InChIKey: PCFGVVHZXNLKDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.937908
• LogD (pH = 7.4): 0.9379121
• Log P: 0.93791217
• 摩尔折射率: 92.5092 cm^3
• 极化性: 33.908283 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.21
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3