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

• ChemBase编号: 392741
• 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)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-13(3)25-17(20-11)8-9-19-16(23)10-22-18(24)15-7-5-4-6-14(15)12(2)21-22/h4-7H,8-10H2,1-3H3,(H,19,23)
• InChIKey: XICDLZFMHTXOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4229336
• LogD (pH = 7.4): 1.4240882
• Log P: 1.424103
• 摩尔折射率: 97.1917 cm^3
• 极化性: 36.329506 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: 1.46
• LOG S: -3.05
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5