[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 723387
• 分子式: C19H18N4OS2
• 平均质量: 382.50242
• 单一同位素质量: 382.09220322
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C19H18N4OS2/c1-23(11-15-13-26-19(20-15)16-8-5-9-25-16)12-18-21-17(22-24-18)10-14-6-3-2-4-7-14/h2-9,13H,10-12H2,1H3
• InChIKey: SKFAHAMHMXQVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.240943
• LogD (pH = 7.4): 4.3683295
• Log P: 4.370221
• 摩尔折射率: 115.1804 cm^3
• 极化性: 40.162113 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.88
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7