2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 395032
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-13-14-6-2-3-7-15(14)18(24)22(21-13)12-16(23)19-10-11-25-17-8-4-5-9-20-17/h2-9H,10-12H2,1H3,(H,19,23)
• InChIKey: QKXNMAFDTXGQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2-(2-pyridinylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.709045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4968935
• LogD (pH = 7.4): 1.5004195
• Log P: 1.5004646
• 摩尔折射率: 98.9042 cm^3
• 极化性: 37.16825 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.5
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6