[5-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-2-ethoxyphenyl]methanol

• ChemBase编号: 785764
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(cc(no1)CN(Cc1cc(c(cc1)OCC)CO)C)C1CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C18H24N2O3/c1-3-22-17-7-4-13(8-15(17)12-21)10-20(2)11-16-9-18(23-19-16)14-5-6-14/h4,7-9,14,21H,3,5-6,10-12H2,1-2H3
• InChIKey: OCJAZTJBULZMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-2-ethoxyphenyl]methanol
• IUPAC传统名: [5-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-2-ethoxyphenyl]methanol
• 别名: (5-{[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96510184
• LogD (pH = 7.4): 2.0696187
• Log P: 2.1402504
• 摩尔折射率: 90.5039 cm^3
• 极化性: 34.48205 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.22
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8