{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 531949
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(ncc(s1)CN(Cc1ncoc1)Cc1ncoc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H18N4O2S/c1-14-4-2-3-5-18(14)19-20-6-17(26-19)9-23(7-15-10-24-12-21-15)8-16-11-25-13-22-16/h2-6,10-13H,7-9H2,1H3
• InChIKey: ZZLIKAXJGOWQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.691701
• LogD (pH = 7.4): 2.7391002
• Log P: 2.7397392
• 摩尔折射率: 109.3356 cm^3
• 极化性: 38.340782 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.38
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7