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

• ChemBase编号: 739283
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c1(nc(on1)CNCc1n[nH]c(=O)c2c1cccc2)c1occc1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H13N5O3/c22-16-11-5-2-1-4-10(11)12(19-20-16)8-17-9-14-18-15(21-24-14)13-6-3-7-23-13/h1-7,17H,8-9H2,(H,20,22)
• InChIKey: LKWOPYJPVKHIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1366724
• LogD (pH = 7.4): 1.474952
• Log P: 1.4816287
• 摩尔折射率: 96.4883 cm^3
• 极化性: 32.108334 Å^3
• 极化表面积: 105.55 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: 2
• Log P: 0.11
• LOG S: -2.96
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5