6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 5996
• 分子式: C17H12ClFN2O2
• 平均质量: 330.7407832
• 单一同位素质量: 330.05713353
• SMILES: c1cccc(c1)Oc1c(ccc(c1F)Cc1ccc(=O)[nH]n1)Cl
• Canonical SMILES: Clc1ccc(c(c1Oc1ccccc1)F)Cc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
• InChIKey: NOVPOXGMADEKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2H-pyridazin-3-one
• 别名: 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one

登记号

• PubChem SID: 99444850; 160969421
• PubChem CID: 24875319

理论计算性质

JChem

• Acid pKa: 10.3867035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.78447
• LogD (pH = 7.4): 3.7840796
• Log P: 3.784476
• 摩尔折射率: 86.4213 cm^3
• 极化性: 32.416992 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.92
• LOG S: -5.06
• 溶解度: 2.89e-03 g/l

详细说明

DrugBank - DB08379

Drug information: experimental