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

• ChemBase编号: 421645
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(c(OC)ccc1)OC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-13(2)21(10-11-22-4)12-16-14(3)25-19(20-16)15-8-7-9-17(23-5)18(15)24-6/h7-9,13H,10-12H2,1-6H3
• InChIKey: CMZHKHWKLAYYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32100382
• LogD (pH = 7.4): 2.0458086
• Log P: 2.5734024
• 摩尔折射率: 108.1765 cm^3
• 极化性: 38.49612 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.21
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5