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

• ChemBase编号: 427044
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: n1c2n(c(c1Cl)CN(Cc1cc(OC)ccc1)CC=C)ccs2
• Canonical SMILES: C=CCN(Cc1c(Cl)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H18ClN3OS/c1-3-7-20(11-13-5-4-6-14(10-13)22-2)12-15-16(18)19-17-21(15)8-9-23-17/h3-6,8-10H,1,7,11-12H2,2H3
• InChIKey: IVQFQOTZNFNRSH-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)[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(3-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.099128
• LogD (pH = 7.4): 3.756803
• Log P: 3.7769222
• 摩尔折射率: 108.0372 cm^3
• 极化性: 36.523293 Å^3
• 极化表面积: 29.77 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: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.14
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 7