5-(dimethylamino)-2-[2-(2-ethylphenoxy)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 399391
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1c(=O)n(ncc1N(C)C)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H21N3O2/c1-4-13-7-5-6-8-15(13)21-10-9-19-16(20)11-14(12-17-19)18(2)3/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: SHEDJQORUNWYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[2-(2-ethylphenoxy)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[2-(2-ethylphenoxy)ethyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[2-(2-ethylphenoxy)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2043653
• LogD (pH = 7.4): 2.204366
• Log P: 2.204366
• 摩尔折射率: 84.7462 cm^3
• 极化性: 31.444849 Å^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.43