2-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 636870
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: CNC(=O)c1c(NC(=O)Cn2[nH]c(=O)ccc2=O)sc2c1CCCC2
• InChI: InChI=1S/C16H18N4O4S/c1-17-15(24)14-9-4-2-3-5-10(9)25-16(14)18-12(22)8-20-13(23)7-6-11(21)19-20/h6-7H,2-5,8H2,1H3,(H,17,24)(H,18,22)(H,19,21)
• InChIKey: CURWPKHBAUIIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-[2-(3,6-dioxo-2H-pyridazin-1-yl)acetamido]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.860207
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1774311
• LogD (pH = 7.4): 1.1760662
• Log P: 1.1774486
• 摩尔折射率: 93.5711 cm^3
• 极化性: 34.02476 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 4