N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 382194
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c(n2c(n1)scc2)CN(C1CCOC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(C1COCC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H28N4O2S/c1-21(15-7-11-25-14-15)13-16-17(20-19-23(16)10-12-26-19)18(24)22-8-5-3-2-4-6-9-22/h10,12,15H,2-9,11,13-14H2,1H3
• InChIKey: YAIRABALAMKRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3228746
• LogD (pH = 7.4): 1.784475
• Log P: 1.9792212
• 摩尔折射率: 115.3865 cm^3
• 极化性: 39.53874 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.97
• LOG S: -1.26
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4