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

• ChemBase编号: 583686
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(C1COCC1)C
• InChI: InChI=1S/C18H24N2O4/c1-12-16(10-20(2)13-7-8-23-11-13)19-18(24-12)15-6-5-14(21-3)9-17(15)22-4/h5-6,9,13H,7-8,10-11H2,1-4H3
• InChIKey: ANIHLRDMSALESP-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-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(2,4-dimethoxyphenyl)-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): 0.034253843
• LogD (pH = 7.4): 1.5309347
• Log P: 1.7482213
• 摩尔折射率: 101.5757 cm^3
• 极化性: 35.92554 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: 1.55
• LOG S: -1.08
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4