methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 507754
• 分子式: C16H18N2OS2
• 平均质量: 318.45692
• 单一同位素质量: 318.08605521
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1cscc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccsc1)C)c1cccs1
• InChI: InChI=1S/C16H18N2OS2/c1-11(15-5-4-7-21-15)18(3)9-14-12(2)19-16(17-14)13-6-8-20-10-13/h4-8,10-11H,9H2,1-3H3
• InChIKey: JUHXCZPJMWNEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9485021
• LogD (pH = 7.4): 3.6086235
• Log P: 3.9967089
• 摩尔折射率: 98.0663 cm^3
• 极化性: 34.148285 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.55
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5