4-[1-(2,2-dimethylpent-4-en-1-yl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 641448
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: c1(C2N(CC(CC=C)(C)C)CCC2)c(onc1C)C
• Canonical SMILES: C=CCC(CN1CCCC1c1c(C)noc1C)(C)C
• InChI: InChI=1S/C16H26N2O/c1-6-9-16(4,5)11-18-10-7-8-14(18)15-12(2)17-19-13(15)3/h6,14H,1,7-11H2,2-5H3
• InChIKey: ARSJQVZLABUQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpent-4-en-1-yl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[1-(2,2-dimethylpent-4-en-1-yl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-[1-(2,2-dimethylpent-4-en-1-yl)pyrrolidin-2-yl]-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12278064
• LogD (pH = 7.4): 1.0916725
• Log P: 3.2831373
• 摩尔折射率: 80.3835 cm^3
• 极化性: 30.649902 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.04
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5