2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 619398
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(CC(=O)N(Cc2cc(ccc2)C)C(C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)Cn1[nH]c(=O)ccc1=O)C(C)C
• InChI: InChI=1S/C17H21N3O3/c1-12(2)19(10-14-6-4-5-13(3)9-14)17(23)11-20-16(22)8-7-15(21)18-20/h4-9,12H,10-11H2,1-3H3,(H,18,21)
• InChIKey: QTIQFTKWMSFPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-isopropyl-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-isopropyl-N-(3-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.783639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1393838
• LogD (pH = 7.4): 1.1392268
• Log P: 1.1393858
• 摩尔折射率: 88.0695 cm^3
• 极化性: 33.17693 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.68
• LOG S: -3.79
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5