2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]ethyl benzoate

• ChemBase编号: 450297
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1c(=O)n(ncc1N(C)C)CCOC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H17N3O3/c1-17(2)13-10-14(19)18(16-11-13)8-9-21-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: UTOPKNHRSUCLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]ethyl benzoate
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]ethyl benzoate
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]ethyl benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4075239
• LogD (pH = 7.4): 1.4075242
• Log P: 1.4075242
• 摩尔折射率: 80.6661 cm^3
• 极化性: 29.760963 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.61
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6