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

• ChemBase编号: 594316
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c2cc(C(N3CCCC3)C)ccc2)c(onc1C)C
• Canonical SMILES: CC(c1cccc(c1)c1c(C)noc1C)N1CCCC1
• InChI: InChI=1S/C17H22N2O/c1-12-17(14(3)20-18-12)16-8-6-7-15(11-16)13(2)19-9-4-5-10-19/h6-8,11,13H,4-5,9-10H2,1-3H3
• InChIKey: KDBUUIDWRHEVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.29757026
• LogD (pH = 7.4): 1.0107503
• Log P: 3.0797174
• 摩尔折射率: 82.8799 cm^3
• 极化性: 32.677677 Å^3
• 极化表面积: 29.27 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: 3.08
• LOG S: -2.79
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3