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

• ChemBase编号: 539409
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN(C1CCOCC1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(C1CCOCC1)C
• InChI: InChI=1S/C19H26N2O4/c1-13-17(12-21(2)14-7-9-24-10-8-14)20-19(25-13)16-6-5-15(22-3)11-18(16)23-4/h5-6,11,14H,7-10,12H2,1-4H3
• InChIKey: LEDJXYLBBNYHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[2-(2,4-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8699908
• LogD (pH = 7.4): 0.9035474
• Log P: 1.808181
• 摩尔折射率: 106.4411 cm^3
• 极化性: 37.765106 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.53
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4