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

• ChemBase编号: 830076
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(COc1cccc(c1C)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H19N3O4/c1-11-4-3-5-13(12(11)2)23-10-15(21)17-8-9-19-16(22)7-6-14(20)18-19/h3-7H,8-10H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: UUEHXPWLPDFCAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.276816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57531816
• LogD (pH = 7.4): 0.574814
• Log P: 0.5753246
• 摩尔折射率: 84.9862 cm^3
• 极化性: 31.977612 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.88
• LOG S: -2.27
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6