3-(2-methoxyphenoxy)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 579536
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(C(=O)Nc2cc(N3C(=O)OCC3)ccc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C20H21N3O5/c1-26-17-7-2-3-8-18(17)28-16-12-22(13-16)19(24)21-14-5-4-6-15(11-14)23-9-10-27-20(23)25/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,24)
• InChIKey: VYWQVXCDIRSLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methoxyphenoxy)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methoxyphenoxy)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.085909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.248926
• LogD (pH = 7.4): 2.248925
• Log P: 2.248926
• 摩尔折射率: 101.7412 cm^3
• 极化性: 38.82073 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.71
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5