2-ethyl-N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 455552
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(CC1CCN(C1)c1ccccc1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-17-20-14(2)18(24-17)19(23)21(3)12-15-10-11-22(13-15)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3
• InChIKey: NRZRTZJJDMIFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9121026
• LogD (pH = 7.4): 2.0613394
• Log P: 2.0636168
• 摩尔折射率: 95.2436 cm^3
• 极化性: 35.57797 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.28
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5