5-cyclopropyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 795523
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(C2CC2)ocn1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H20N2O3/c1-2-12-5-3-4-6-15(12)23-14-9-20(10-14)18(21)16-17(13-7-8-13)22-11-19-16/h3-6,11,13-14H,2,7-10H2,1H3
• InChIKey: AGIONKXOUHOQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 5-cyclopropyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 5-cyclopropyl-4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7125924
• LogD (pH = 7.4): 2.7125924
• Log P: 2.7125924
• 摩尔折射率: 85.5059 cm^3
• 极化性: 32.561394 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: 1.67
• LOG S: -2.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5