5-[benzyl(methyl)amino]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 732071
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(Cn2c(=O)cc(cn2)N(Cc2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-17(14(2)24-20-13)12-22-18(23)9-16(10-19-22)21(3)11-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3
• InChIKey: OPWNPQPDVCPTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.746708
• LogD (pH = 7.4): 1.746749
• Log P: 1.7467495
• 摩尔折射率: 94.9602 cm^3
• 极化性: 34.423897 Å^3
• 极化表面积: 61.94 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.21
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5