2-(2,4-difluorophenoxy)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one

• ChemBase编号: 710607
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(N(c2ccccc2)CCCC1C)C(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1C(C)CCCN1c1ccccc1
• InChI: InChI=1S/C19H20F2N2O2/c1-14-6-5-11-22(16-7-3-2-4-8-16)23(14)19(24)13-25-18-10-9-15(20)12-17(18)21/h2-4,7-10,12,14H,5-6,11,13H2,1H3
• InChIKey: ZNNJQOWULHZYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethanone
• 别名: 2-[(2,4-difluorophenoxy)acetyl]-3-methyl-1-phenylhexahydropyridazine

理论计算性质

JChem

• Acid pKa: 14.733491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9668314
• LogD (pH = 7.4): 3.9671824
• Log P: 3.967187
• 摩尔折射率: 101.2032 cm^3
• 极化性: 34.47084 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4