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

• ChemBase编号: 834691
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-4-15(17-20-11(2)12(3)25-17)21-16(23)10-22-18(24)14-8-6-5-7-13(14)9-19-22/h5-9,15H,4,10H2,1-3H3,(H,21,23)
• InChIKey: CXIFMKDDBHCNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.436615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4327195
• LogD (pH = 7.4): 2.4332218
• Log P: 2.4332318
• 摩尔折射率: 97.6914 cm^3
• 极化性: 36.330486 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: 2.61
• LOG S: -4.03
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5