5-ethyl-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 766406
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C17H20N2O3/c1-3-12-7-5-6-8-16(12)21-14-10-19(11-14)17(20)15-9-13(4-2)22-18-15/h5-9,14H,3-4,10-11H2,1-2H3
• InChIKey: UTCTYGLVMFANPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-ethyl-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,2-oxazole
• 别名: 5-ethyl-3-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2339995
• LogD (pH = 7.4): 3.2339995
• Log P: 3.2339995
• 摩尔折射率: 83.5691 cm^3
• 极化性: 31.4497 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5