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

• ChemBase编号: 416664
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(nc(on1)CNCc1nc(sc1)c1cc(ccc1)C)c1occc1
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16N4O2S/c1-12-4-2-5-13(8-12)18-20-14(11-25-18)9-19-10-16-21-17(22-24-16)15-6-3-7-23-15/h2-8,11,19H,9-10H2,1H3
• InChIKey: CIHNHNFPADBNLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.85

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5165408
• LogD (pH = 7.4): 3.907106
• Log P: 3.9152598
• 摩尔折射率: 116.4927 cm^3
• 极化性: 37.215015 Å^3
• 极化表面积: 76.98 Å^2