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

• ChemBase编号: 574051
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: n1(CC(=O)N(Cc2c(ccs2)C)CCOC)[nH]c(=O)ccc1=O
• Canonical SMILES: COCCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1sccc1C
• InChI: InChI=1S/C15H19N3O4S/c1-11-5-8-23-12(11)9-17(6-7-22-2)15(21)10-18-14(20)4-3-13(19)16-18/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,19)
• InChIKey: CEHMHNFLQBHMFC-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-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.521257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.231905
• LogD (pH = 7.4): 0.23161775
• Log P: 0.23190866
• 摩尔折射率: 86.8355 cm^3
• 极化性: 32.621475 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: 1.81
• LOG S: -3.21
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7