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

• ChemBase编号: 498392
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1nc2n(c1)CCS2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H20N4O2S/c1-2-15(22-10-12-5-3-4-6-14(12)17(22)24)16(23)19-9-13-11-21-7-8-25-18(21)20-13/h3-6,11,15H,2,7-10H2,1H3,(H,19,23)
• InChIKey: CUVQTNMMIHQCSY-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-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.202904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7588184
• LogD (pH = 7.4): 1.8003188
• Log P: 1.8008767
• 摩尔折射率: 97.7141 cm^3
• 极化性: 37.049988 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.1
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5