3-ethyl-5-methyl-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazole

• ChemBase编号: 792823
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C(=O)(c1c(onc1CC)C)N1C(C=CC1)C(C)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC=CC1C(C)C)C
• InChI: InChI=1S/C14H20N2O2/c1-5-11-13(10(4)18-15-11)14(17)16-8-6-7-12(16)9(2)3/h6-7,9,12H,5,8H2,1-4H3
• InChIKey: MYHNZZJWKKOSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-ethyl-4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-5-methyl-1,2-oxazole
• 别名: 3-ethyl-4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.327005
• LogD (pH = 7.4): 2.3270118
• Log P: 2.327012
• 摩尔折射率: 72.5039 cm^3
• 极化性: 26.448725 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.19
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3