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

• ChemBase编号: 333240
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1cscc1
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C14H18N2O2S/c1-10-13(7-16(2)12-3-5-17-8-12)15-14(18-10)11-4-6-19-9-11/h4,6,9,12H,3,5,7-8H2,1-2H3
• InChIKey: TWLWVWQCOZHPNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1265766
• LogD (pH = 7.4): 1.6253037
• Log P: 1.8440057
• 摩尔折射率: 85.7551 cm^3
• 极化性: 29.558235 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: 1.95
• LOG S: -1.4
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4