5-[benzyl(methyl)amino]-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 790035
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5O3/c1-21(10-13-6-4-3-5-7-13)14-8-17(23)22(18-9-14)11-16-19-15(12-24-2)20-25-16/h3-9H,10-12H2,1-2H3
• InChIKey: PZQFHYDHYITJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5057764
• LogD (pH = 7.4): 1.5057766
• Log P: 1.5057766
• 摩尔折射率: 94.7979 cm^3
• 极化性: 34.44275 Å^3
• 极化表面积: 84.06 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7