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

• ChemBase编号: 857308
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: n1c(c(oc1c1sccc1)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C15H20N2O2S/c1-11-13(10-17(2)12-5-7-18-8-6-12)16-15(19-11)14-4-3-9-20-14/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: DDTWPPDMJQJMQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76114124
• LogD (pH = 7.4): 1.0127838
• Log P: 1.9006716
• 摩尔折射率: 90.4046 cm^3
• 极化性: 31.404068 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.86
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4