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

• ChemBase编号: 542592
• 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(C1CCOC1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(C1COCC1)C
• InChI: InChI=1S/C19H26N2O4/c1-12-17(22-4)7-6-15(18(12)23-5)19-20-16(13(2)25-19)10-21(3)14-8-9-24-11-14/h6-7,14H,8-11H2,1-5H3
• InChIKey: TUEFVRTYSPSZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(2,4-dimethoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.547661
• LogD (pH = 7.4): 2.0443501
• Log P: 2.2616427
• 摩尔折射率: 106.6169 cm^3
• 极化性: 37.69025 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: 2.05
• LOG S: -1.65
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4