N-ethyl-N-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 518743
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(c(o1)C)CN1CC(N(C(=O)C)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1nc(oc1C)c1ccccc1C)C(=O)C
• InChI: InChI=1S/C20H27N3O2/c1-5-23(16(4)24)17-10-11-22(12-17)13-19-15(3)25-20(21-19)18-9-7-6-8-14(18)2/h6-9,17H,5,10-13H2,1-4H3
• InChIKey: ITFHRBWRLKOBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-ethyl-N-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31170955
• LogD (pH = 7.4): 1.9149617
• Log P: 2.2263074
• 摩尔折射率: 109.6859 cm^3
• 极化性: 38.690796 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.86
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5