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

• ChemBase编号: 314773
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(C1CCOCC1)C
• InChI: InChI=1S/C18H24N2O3/c1-13-17(12-20(2)15-8-10-22-11-9-15)19-18(23-13)14-4-6-16(21-3)7-5-14/h4-7,15H,8-12H2,1-3H3
• InChIKey: UTWAQQZAHXFEFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7253823
• LogD (pH = 7.4): 1.0477021
• Log P: 1.9658523
• 摩尔折射率: 99.9779 cm^3
• 极化性: 35.239334 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: 1.62
• LOG S: -1.78
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4