N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 465857
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C15H24N2O3/c1-4-12-17-11(3)13(20-12)14(18)16-9-15(7-6-8-15)10-19-5-2/h4-10H2,1-3H3,(H,16,18)
• InChIKey: MXDGXLISHQMQFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1867348
• LogD (pH = 7.4): 1.1867354
• Log P: 1.1867355
• 摩尔折射率: 76.4947 cm^3
• 极化性: 29.251747 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.01
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7