N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 651291
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)CN2C(=O)OC[C@@H]2C(C)C)C)ccc1OC
• InChI: InChI=1S/C19H28N2O5/c1-13(2)15-12-26-19(23)21(15)11-18(22)20(3)9-8-14-6-7-16(24-4)17(10-14)25-5/h6-7,10,13,15H,8-9,11-12H2,1-5H3/t15-/m1/s1
• InChIKey: STEGCPBJCIDUDI-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.406906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9850849
• LogD (pH = 7.4): 1.9850849
• Log P: 1.9850849
• 摩尔折射率: 97.3225 cm^3
• 极化性: 38.038452 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8