3-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 601053
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CN1CCOC1=O
• InChI: InChI=1S/C15H18N2O4/c1-20-12-4-2-3-11(9-12)13-5-6-17(13)14(18)10-16-7-8-21-15(16)19/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: UEGBGJLNPVJPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.306648
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49822655
• LogD (pH = 7.4): 0.49822655
• Log P: 0.49822655
• 摩尔折射率: 75.2565 cm^3
• 极化性: 29.277637 Å^3
• 极化表面积: 59.08 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: 0.94
• LOG S: -2.12
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4