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

• ChemBase编号: 821049
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5O2S/c22-14(17-8-12-9-20-5-6-24-16(20)19-12)10-21-15(23)13-4-2-1-3-11(13)7-18-21/h1-4,7,9H,5-6,8,10H2,(H,17,22)
• InChIKey: AXIIXBAMWZAGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.986033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85863084
• LogD (pH = 7.4): 0.9001313
• Log P: 0.9006896
• 摩尔折射率: 92.286 cm^3
• 极化性: 34.11474 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -0.55
• LOG S: -2.53
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4