(dicyclopropylmethyl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 845038
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(nc(c(o1)C)CN(C(C1CC1)C1CC1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C21H28N2O2/c1-4-24-19-8-6-5-7-17(19)21-22-18(14(2)25-21)13-23(3)20(15-9-10-15)16-11-12-16/h5-8,15-16,20H,4,9-13H2,1-3H3
• InChIKey: DVZNLKPKKFEYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl){[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8410704
• LogD (pH = 7.4): 2.4827008
• Log P: 3.9823956
• 摩尔折射率: 109.8052 cm^3
• 极化性: 39.361576 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.32
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6