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

• ChemBase编号: 551369
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-15-16(25-12(3)20-15)9-19-17(23)10-22-18(24)14-8-6-5-7-13(14)11(2)21-22/h5-8H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: NSZSSKCOCCHVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.577787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4227364
• LogD (pH = 7.4): 1.4240855
• Log P: 1.424103
• 摩尔折射率: 96.9607 cm^3
• 极化性: 36.327496 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5