5-(dimethylamino)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 653683
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(Cn2ncc(cc2=O)N(C)C)c(cc1OC)F
• InChI: InChI=1S/C15H18FN3O3/c1-18(2)11-6-15(20)19(17-8-11)9-10-5-13(21-3)14(22-4)7-12(10)16/h5-8H,9H2,1-4H3
• InChIKey: YXEKILVWFSGISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-(2-fluoro-4,5-dimethoxybenzyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1541588
• LogD (pH = 7.4): 1.154159
• Log P: 1.154159
• 摩尔折射率: 82.3072 cm^3
• 极化性: 30.090965 Å^3
• 极化表面积: 54.37 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: 1.28
• LOG S: -2.53
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5