4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 846105
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(c2nc(on2)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H17N5O3/c1-10-18-15(21-25-10)11-5-4-8-22(9-11)17(24)14-12-6-2-3-7-13(12)16(23)20-19-14/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,20,23)
• InChIKey: AFHMRISMSLZKSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3289864
• LogD (pH = 7.4): 1.3288338
• Log P: 1.3289884
• 摩尔折射率: 90.7302 cm^3
• 极化性: 33.071358 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.96
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 2