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

• ChemBase编号: 377495
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H18N4O2/c1-13-19-15(12-23-13)11-21-17(22)8-16(9-18-21)20(2)10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
• InChIKey: GUOOCYNPTNXWJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.53

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1976388
• LogD (pH = 7.4): 1.1976999
• Log P: 1.1977006
• 摩尔折射率: 88.4049 cm^3
• 极化性: 32.66204 Å^3
• 极化表面积: 61.94 Å^2