N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 464390
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C1CCOC1)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C1COCC1)C
• InChI: InChI=1S/C18H24N2O3/c1-12-9-14(5-6-17(12)21-4)18-19-16(13(2)23-18)10-20(3)15-7-8-22-11-15/h5-6,9,15H,7-8,10-11H2,1-4H3
• InChIKey: OFEOJQHGLKFLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6901431
• LogD (pH = 7.4): 2.1957583
• Log P: 2.419314
• 摩尔折射率: 100.1537 cm^3
• 极化性: 35.162773 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.06
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4