2-methyl-6-{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 526261
• 分子式: C19H15F3N2O2
• 平均质量: 360.3298096
• 单一同位素质量: 360.10856239
• SMILES: n1n(c(=O)ccc1c1cc(COc2cc(C(F)(F)F)ccc2)ccc1)C
• Canonical SMILES: O=c1ccc(nn1C)c1cccc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O2/c1-24-18(25)9-8-17(23-24)14-5-2-4-13(10-14)12-26-16-7-3-6-15(11-16)19(20,21)22/h2-11H,12H2,1H3
• InChIKey: NSOVUSJUNKHQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}pyridazin-3-one
• 别名: 2-methyl-6-(3-{[3-(trifluoromethyl)phenoxy]methyl}phenyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0282087
• LogD (pH = 7.4): 4.028209
• Log P: 4.028209
• 摩尔折射率: 92.6496 cm^3
• 极化性: 33.63531 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5