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

• ChemBase编号: 700729
• 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)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-14-6-3-4-7-15(14)18(24)22(21-12)10-17(23)19-9-5-8-16-13(2)20-11-25-16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,23)
• InChIKey: LPTFEIGTGYLKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3333961
• LogD (pH = 7.4): 1.3337281
• Log P: 1.3337322
• 摩尔折射率: 97.4031 cm^3
• 极化性: 36.40694 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: 0.65
• LOG S: -2.35
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6