2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 617004
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1(CC(=O)N(CC=C)CCSc2ccccc2)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CCN(C(=O)Cn1[nH]c(=O)ccc1=O)CCSc1ccccc1
• InChI: InChI=1S/C17H19N3O3S/c1-2-10-19(11-12-24-14-6-4-3-5-7-14)17(23)13-20-16(22)9-8-15(21)18-20/h2-9H,1,10-13H2,(H,18,21)
• InChIKey: YJJUMDRNNZAVGA-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-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.464996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0296066
• LogD (pH = 7.4): 1.0292796
• Log P: 1.0296108
• 摩尔折射率: 95.4621 cm^3
• 极化性: 36.059177 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.25
• LOG S: -4.49
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 8