2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 744934
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1(CC(=O)N(Cc2cc(OC)ccc2)CC=C)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H19N3O4/c1-3-9-19(11-13-5-4-6-14(10-13)24-2)17(23)12-20-16(22)8-7-15(21)18-20/h3-8,10H,1,9,11-12H2,2H3,(H,18,21)
• InChIKey: DEVHRZBITUNNTI-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-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.3480215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4261545
• LogD (pH = 7.4): 0.42572656
• Log P: 0.42615998
• 摩尔折射率: 89.4868 cm^3
• 极化性: 33.707344 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.34
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7