4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 789543
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H22N4O3S/c21-14(13-9-19-6-8-24-15(19)17-13)20-5-7-23-12-16(22,11-20)10-18-3-1-2-4-18/h6,8-9,22H,1-5,7,10-12H2
• InChIKey: ZZUMWLSKIOOXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2218473
• LogD (pH = 7.4): -1.6259983
• Log P: -0.023531197
• 摩尔折射率: 102.4989 cm^3
• 极化性: 34.702045 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.11
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3