6-(2-butoxy-5-methylphenyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 839219
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1n(c(=O)ccc1c1c(ccc(c1)C)OCCCC)C
• Canonical SMILES: CCCCOc1ccc(cc1c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C16H20N2O2/c1-4-5-10-20-15-8-6-12(2)11-13(15)14-7-9-16(19)18(3)17-14/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: QBUOOECYBMGVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-butoxy-5-methylphenyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(2-butoxy-5-methylphenyl)-2-methylpyridazin-3-one
• 别名: 6-(2-butoxy-5-methylphenyl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2632077
• LogD (pH = 7.4): 3.2632077
• Log P: 3.2632077
• 摩尔折射率: 80.9781 cm^3
• 极化性: 30.294058 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: 2.53
• LOG S: -3.35
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5