4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 708588
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(C2N(C(=O)C3(COC)CCC3)CCC2)c(onc1C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H24N2O3/c1-11-14(12(2)21-17-11)13-6-4-9-18(13)15(19)16(10-20-3)7-5-8-16/h13H,4-10H2,1-3H3
• InChIKey: VKXVMVJQYCDQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}pyrrolidin-2-yl)-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4452723
• LogD (pH = 7.4): 1.4453124
• Log P: 1.4453129
• 摩尔折射率: 80.2934 cm^3
• 极化性: 30.56484 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.04
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4