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

• ChemBase编号: 616834
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CCN(Cc2nc(on2)C)CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H22N6O3/c1-12(17-14-5-3-4-6-15(14)18(26)22-21-17)19(27)25-9-7-24(8-10-25)11-16-20-13(2)28-23-16/h3-6,12H,7-11H2,1-2H3,(H,22,26)
• InChIKey: PTVUIYRWTRLUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.043328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9507197
• LogD (pH = 7.4): 0.9755901
• Log P: 0.976008
• 摩尔折射率: 103.7607 cm^3
• 极化性: 38.263187 Å^3
• 极化表面积: 103.93 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: 1
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 4