({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 859542
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: n1c2n(c(c1Cl)CN(Cc1ncccc1)CC1OCCC1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN(Cc1ccccn1)CC1CCCO1)ccs2
• InChI: InChI=1S/C17H19ClN4OS/c18-16-15(22-7-9-24-17(22)20-16)12-21(11-14-5-3-8-23-14)10-13-4-1-2-6-19-13/h1-2,4,6-7,9,14H,3,5,8,10-12H2
• InChIKey: PGFFJJWDUYAOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2830298
• LogD (pH = 7.4): 2.4824877
• Log P: 2.485732
• 摩尔折射率: 107.9869 cm^3
• 极化性: 37.021046 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.62
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6