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

• ChemBase编号: 409851
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(noc1C)c1ccccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-3-16-9-7-8-12-19(16)26-18-13-24(14-18)22(25)20-15(2)27-23-21(20)17-10-5-4-6-11-17/h4-12,18H,3,13-14H2,1-2H3
• InChIKey: CSQJVHPBAJIKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.358701
• LogD (pH = 7.4): 4.3587027
• Log P: 4.3587027
• 摩尔折射率: 104.1813 cm^3
• 极化性: 40.542698 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: 2.34
• LOG S: -3.84
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5