3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 634348
• 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)OCc2c(C)cccc2)noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)17-8-16(19-23-17)18(21)20-9-15(10-20)22-11-14-7-5-4-6-13(14)3/h4-8,12,15H,9-11H2,1-3H3
• InChIKey: GIENKGMJXXZEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1,2-oxazole
• 别名: 5-isopropyl-3-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1878517
• LogD (pH = 7.4): 3.1878517
• Log P: 3.1878517
• 摩尔折射率: 88.5436 cm^3
• 极化性: 33.296436 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: 1.66
• LOG S: -2.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5