2-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 577834
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nc(on1)CNCCN1N=C(CCC1=O)c1ccccc1)c1occc1
• Canonical SMILES: O=C1CCC(=NN1CCNCc1onc(n1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-18-9-8-15(14-5-2-1-3-6-14)22-24(18)11-10-20-13-17-21-19(23-27-17)16-7-4-12-26-16/h1-7,12,20H,8-11,13H2
• InChIKey: WSSDMJYXCILPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-[2-({[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8925588
• LogD (pH = 7.4): 1.9849274
• Log P: 2.0533702
• 摩尔折射率: 109.6122 cm^3
• 极化性: 37.825176 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 7