1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 350015
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12nc(CC(=O)N3CC(CN4CCCC4)(O)COCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H24N4O3S/c22-15(9-14-10-20-6-8-25-16(20)18-14)21-5-7-24-13-17(23,12-21)11-19-3-1-2-4-19/h6,8,10,23H,1-5,7,9,11-13H2
• InChIKey: HDFADMMKHYRNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 4-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3001904
• LogD (pH = 7.4): -1.737122
• Log P: -0.043365818
• 摩尔折射率: 106.5503 cm^3
• 极化性: 36.727364 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.09
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4