N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 711068
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(24-11-18-12)7-8-20(2)16(22)10-21-17(23)14-6-4-3-5-13(14)9-19-21/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: FHLNWPYEIISRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.66
• LOG S: -2.26
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.2673666
• LogD (pH = 7.4): 1.2676904
• Log P: 1.2676945
• 摩尔折射率: 93.8364 cm^3
• 极化性: 34.574333 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.644348
• 质子受体: 4
• 质子供体: 0