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

• ChemBase编号: 359021
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)noc(c1)CC(C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C19H24N2O3/c1-4-14-7-5-6-8-18(14)23-16-11-21(12-16)19(22)17-10-15(24-20-17)9-13(2)3/h5-8,10,13,16H,4,9,11-12H2,1-3H3
• InChIKey: YEPVOVAQSVEUPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9655871
• LogD (pH = 7.4): 3.9655871
• Log P: 3.9655871
• 摩尔折射率: 92.7187 cm^3
• 极化性: 35.123554 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6