2-ethyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 754999
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H25N3O3/c1-3-16-20-13(2)17(24-16)18(22)19-10-14-6-4-8-21(11-14)12-15-7-5-9-23-15/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3,(H,19,22)
• InChIKey: AAFHWBCTNFHVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.94134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5024784
• LogD (pH = 7.4): 0.27098638
• Log P: 1.1781088
• 摩尔折射率: 91.4529 cm^3
• 极化性: 34.693108 Å^3
• 极化表面积: 71.51 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.34
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6