N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide

• ChemBase编号: 591001
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(CC(=O)N(CCOc2cc(cc(c2)C)C)C)[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1cc(OCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C)cc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-12-8-13(2)10-14(9-12)24-7-6-19(3)17(23)11-20-16(22)5-4-15(21)18-20/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,21)
• InChIKey: IZMWHMJVBDPXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methylacetamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.311958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7989947
• LogD (pH = 7.4): 0.79852974
• Log P: 0.7990007
• 摩尔折射率: 89.8829 cm^3
• 极化性: 33.809402 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.0
• LOG S: -4.17
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6