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

• ChemBase编号: 639023
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O2S2/c1-23-10-15-19-12(9-24-15)7-17-14(21)8-20-16(22)13-5-3-2-4-11(13)6-18-20/h2-6,9H,7-8,10H2,1H3,(H,17,21)
• InChIKey: KQOLYCRJFXICDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.309657
• Log P: 1.3096589
• 摩尔折射率: 96.0974 cm^3
• 极化性: 35.888817 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
• Acid pKa: 12.879788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.309609

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1