2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 603983
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O2S2/c1-11-13-5-3-4-6-14(13)17(23)21(20-11)8-15(22)18-7-12-9-25-16(19-12)10-24-2/h3-6,9H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: KXYPNPMFNSCMSH-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-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.948747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1547542
• LogD (pH = 7.4): 1.1548023
• Log P: 1.1548041
• 摩尔折射率: 99.9162 cm^3
• 极化性: 37.720493 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: 0.77
• LOG S: -2.59
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6