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

• ChemBase编号: 737330
• 分子式: C16H14ClN3OS2
• 平均质量: 363.88486
• 单一同位素质量: 363.02668176
• SMILES: n1c2n(c(c1Cl)CN(Cc1cscc1)Cc1occc1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN(Cc1ccsc1)Cc1ccco1)ccs2
• InChI: InChI=1S/C16H14ClN3OS2/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/h1-7,11H,8-10H2
• InChIKey: GOVQONHAAKIBDC-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)(furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-furylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1714282
• LogD (pH = 7.4): 3.7526317
• Log P: 3.7685053
• 摩尔折射率: 106.5206 cm^3
• 极化性: 35.726383 Å^3
• 极化表面积: 33.68 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: 3.79
• LOG S: -4.08
• 极化表面积: 33.68 Å^2
• 可自由旋转的化学键: 6