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

• ChemBase编号: 722418
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)Cc1ccccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H28N2O2/c1-3-27-23-12-8-7-11-21(23)24-25-22(18(2)28-24)17-26(16-20-13-14-20)15-19-9-5-4-6-10-19/h4-12,20H,3,13-17H2,1-2H3
• InChIKey: AHHRCPLSCVZPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.320307
• LogD (pH = 7.4): 4.0915117
• Log P: 4.8665247
• 摩尔折射率: 122.8056 cm^3
• 极化性: 44.18075 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.64
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7