(oxolan-2-ylmethyl)(propyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 482189
• 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(CC1OCCC1)CCC)C(=O)N1CCCC1
• Canonical SMILES: CCCN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)CC1CCCO1
• InChI: InChI=1S/C19H28N4O2S/c1-2-7-21(13-15-6-5-11-25-15)14-16-17(18(24)22-8-3-4-9-22)20-19-23(16)10-12-26-19/h10,12,15H,2-9,11,13-14H2,1H3
• InChIKey: HYTQZNCMKUDXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(propyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(propyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24891548
• LogD (pH = 7.4): 1.4851485
• Log P: 2.0422082
• 摩尔折射率: 115.5007 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: 7
• 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: -2.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5