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

• ChemBase编号: 573261
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(=O)c2c(cn1)cccc2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-11(17-12(2)25-13(3)20-17)21(4)16(23)10-22-18(24)15-8-6-5-7-14(15)9-19-22/h5-9,11H,10H2,1-4H3
• InChIKey: UIYNZHMHAOJSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.556884
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1311007
• LogD (pH = 7.4): 2.1343439
• Log P: 2.1343853
• 摩尔折射率: 98.0641 cm^3
• 极化性: 36.33004 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.95
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4