[2-ethoxy-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 586520
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nocc1)C(N(Cc1cc(c(cc1)OCC)COC(=O)C)C)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C18H24N2O4/c1-5-22-18-7-6-15(10-16(18)12-23-14(3)21)11-20(4)13(2)17-8-9-24-19-17/h6-10,13H,5,11-12H2,1-4H3
• InChIKey: OFDBCSHQPMDJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2-ethoxy-5-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenyl]methyl acetate
• 别名: 2-ethoxy-5-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1179885
• LogD (pH = 7.4): 2.4087024
• Log P: 2.5268095
• 摩尔折射率: 91.8062 cm^3
• 极化性: 35.444065 Å^3
• 极化表面积: 64.8 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: 2.3
• LOG S: -2.58
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9