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

• ChemBase编号: 773012
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC(C1)Oc1ccccc1CC)C
• InChI: InChI=1S/C18H22N2O3/c1-4-13-8-6-7-9-15(13)22-14-10-20(11-14)18(21)17-12(3)19-16(5-2)23-17/h6-9,14H,4-5,10-11H2,1-3H3
• InChIKey: ICAHEQQZNOYLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5783825
• LogD (pH = 7.4): 2.5783832
• Log P: 2.5783832
• 摩尔折射率: 87.0714 cm^3
• 极化性: 33.207718 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: 1.29
• LOG S: -2.59
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5