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

• ChemBase编号: 530185
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(OCC)cccc1
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C19H28N2O3/c1-6-23-18-10-8-7-9-16(18)19-20-17(15(4)24-19)13-21(14(2)3)11-12-22-5/h7-10,14H,6,11-13H2,1-5H3
• InChIKey: AUVSDSYTDCADBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83278495
• LogD (pH = 7.4): 2.5582654
• Log P: 3.0878816
• 摩尔折射率: 106.4619 cm^3
• 极化性: 37.81897 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.95
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5