2-ethyl-4-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 764030
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-5-14-18-12(4)15(21-14)16(20)17-8-13-6-7-19(10-13)9-11(2)3/h11,13H,5-10H2,1-4H3,(H,17,20)
• InChIKey: DHNZAXJRQOKIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(1-isobutylpyrrolidin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.94136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.245562
• LogD (pH = 7.4): -1.1846935
• Log P: 1.1931236
• 摩尔折射率: 83.5926 cm^3
• 极化性: 31.900036 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.43
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6