({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 846567
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: n1c2n(c(c1Cl)CN(Cc1ccc(cc1)C)CCOC)ccs2
• Canonical SMILES: COCCN(Cc1c(Cl)nc2n1ccs2)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H20ClN3OS/c1-13-3-5-14(6-4-13)11-20(7-9-22-2)12-15-16(18)19-17-21(15)8-10-23-17/h3-6,8,10H,7,9,11-12H2,1-2H3
• InChIKey: ZVWANBQSVDVLMZ-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)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6052594
• LogD (pH = 7.4): 3.615211
• Log P: 3.6697896
• 摩尔折射率: 108.496 cm^3
• 极化性: 36.707794 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: 3.85
• LOG S: -4.03
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 7