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

• ChemBase编号: 375815
• 分子式: C13H14ClN3OS
• 平均质量: 295.78776
• 单一同位素质量: 295.05461076
• SMILES: n1c2n(c(c1Cl)CN(Cc1oc(cc1)C)C)ccs2
• Canonical SMILES: CN(Cc1c(Cl)nc2n1ccs2)Cc1ccc(o1)C
• InChI: InChI=1S/C13H14ClN3OS/c1-9-3-4-10(18-9)7-16(2)8-11-12(14)15-13-17(11)5-6-19-13/h3-6H,7-8H2,1-2H3
• InChIKey: REBMCHVSQSWBMU-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)(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6671087
• LogD (pH = 7.4): 2.4353008
• Log P: 2.4631515
• 摩尔折射率: 89.9519 cm^3
• 极化性: 29.240105 Å^3
• 极化表面积: 33.68 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: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.9
• 极化表面积: 33.68 Å^2
• 可自由旋转的化学键: 4