2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 555380
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O4/c1-11-12-5-2-3-6-13(12)18(25)23(21-11)10-16(24)19-9-15-20-17(27-22-15)14-7-4-8-26-14/h2-3,5-6,14H,4,7-10H2,1H3,(H,19,24)
• InChIKey: VXIDOELSIMCYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.064897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62394094
• LogD (pH = 7.4): 0.6239325
• Log P: 0.62394106
• 摩尔折射率: 96.6163 cm^3
• 极化性: 35.71372 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.37
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 5