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

• ChemBase编号: 614529
• 分子式: C15H18ClN3S2
• 平均质量: 339.90652
• 单一同位素质量: 339.06306727
• SMILES: c1(n2c(nc1Cl)scc2)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1c(Cl)nc2n1ccs2)Cc1ccsc1)C
• InChI: InChI=1S/C15H18ClN3S2/c1-3-11(2)18(8-12-4-6-20-10-12)9-13-14(16)17-15-19(13)5-7-21-15/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: TXWCROCSESTBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5449367
• LogD (pH = 7.4): 4.053803
• Log P: 4.2796907
• 摩尔折射率: 103.2085 cm^3
• 极化性: 34.758358 Å^3
• 极化表面积: 20.54 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: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.35
• 极化表面积: 20.54 Å^2
• 可自由旋转的化学键: 6