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

• ChemBase编号: 846343
• 分子式: C16H18ClN3OS2
• 平均质量: 367.91662
• 单一同位素质量: 367.05798189
• SMILES: n1c2n(c(c1Cl)CN(Cc1cscc1)CC1OCCC1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN(Cc1ccsc1)CC1CCCO1)ccs2
• InChI: InChI=1S/C16H18ClN3OS2/c17-15-14(20-4-7-23-16(20)18-15)10-19(8-12-3-6-22-11-12)9-13-2-1-5-21-13/h3-4,6-7,11,13H,1-2,5,8-10H2
• InChIKey: WKTPIYNPQHSQIU-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)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4428852
• LogD (pH = 7.4): 3.3600562
• Log P: 3.4023745
• 摩尔折射率: 107.7718 cm^3
• 极化性: 36.597393 Å^3
• 极化表面积: 29.77 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.93
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 6