N-(butan-2-yl)-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 562085
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(Cc1c(ccs1)C)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1nc(Cl)ccc1=O)Cc1sccc1C)C
• InChI: InChI=1S/C16H20ClN3O2S/c1-4-12(3)19(9-13-11(2)7-8-23-13)16(22)10-20-15(21)6-5-14(17)18-20/h5-8,12H,4,9-10H2,1-3H3
• InChIKey: NGSHSNCSRJAZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.530282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9277234
• LogD (pH = 7.4): 2.9277234
• Log P: 2.9277234
• 摩尔折射率: 93.5768 cm^3
• 极化性: 35.081112 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6