2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 817283
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)Cn1nc(Cl)ccc1=O)CCSc1ccccc1
• InChI: InChI=1S/C17H18ClN3O2S/c1-2-10-20(11-12-24-14-6-4-3-5-7-14)17(23)13-21-16(22)9-8-15(18)19-21/h2-9H,1,10-13H2
• InChIKey: CYTSJQQQIYFEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.566093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3825445
• LogD (pH = 7.4): 2.3825445
• Log P: 2.3825445
• 摩尔折射率: 99.5555 cm^3
• 极化性: 37.42364 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8