N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 617521
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H17N5O2S/c1-12-14-4-2-3-5-15(14)17(25)23(21-12)11-16(24)19-7-6-13-10-22-8-9-26-18(22)20-13/h2-5,8-10H,6-7,11H2,1H3,(H,19,24)
• InChIKey: IFOYUQPHJLKGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.697231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7971113
• LogD (pH = 7.4): 0.8161413
• Log P: 0.8163896
• 摩尔折射率: 109.9407 cm^3
• 极化性: 36.69309 Å^3
• 极化表面积: 79.07 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: 1.58
• LOG S: -3.23
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5