2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase编号: 602460
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)NC(c1sccc1)c1cc(ccc1)C
• Canonical SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)NC(c1cccs1)c1cccc(c1)C
• InChI: InChI=1S/C18H17N3O3S/c1-11-4-2-5-12(8-11)17(14-6-3-7-25-14)19-15(22)9-13-10-16(23)20-21-18(13)24/h2-8,10,17H,9H2,1H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: WJEFIFZKUOBRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(3-methylphenyl)(2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.082145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6576562
• LogD (pH = 7.4): 1.6568673
• Log P: 1.6576663
• 摩尔折射率: 94.8203 cm^3
• 极化性: 35.919365 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5