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

• ChemBase编号: 634964
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1c(c(ccc1)C)C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1cccc(c1C)C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-12(2)16-11-23-18(22)20(16)10-17(21)19(5)9-15-8-6-7-13(3)14(15)4/h6-8,12,16H,9-11H2,1-5H3/t16-/m1/s1
• InChIKey: CJMDJQHUDVACOX-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.36304
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.038609
• LogD (pH = 7.4): 3.038609
• Log P: 3.038609
• 摩尔折射率: 89.7235 cm^3
• 极化性: 34.654182 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5