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

• ChemBase编号: 697959
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-5-23-16-9-7-6-8-14(16)10-19(4)17(21)11-20-15(13(2)3)12-24-18(20)22/h6-9,13,15H,5,10-12H2,1-4H3/t15-/m1/s1
• InChIKey: PTNWXVYCDQHEKX-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.362186
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.210903
• LogD (pH = 7.4): 2.210903
• Log P: 2.210903
• 摩尔折射率: 90.8529 cm^3
• 极化性: 35.498566 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7