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

• ChemBase编号: 441678
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)CC)onc(c1)C
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1onc(c1)C
• InChI: InChI=1S/C16H18N2O3/c1-3-12-5-4-6-13(8-12)20-14-9-18(10-14)16(19)15-7-11(2)17-21-15/h4-8,14H,3,9-10H2,1-2H3
• InChIKey: ONIPIIQSSZLZLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1774356
• LogD (pH = 7.4): 2.1774366
• Log P: 2.1774368
• 摩尔折射率: 78.7364 cm^3
• 极化性: 29.611328 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: -2.0
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4