N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 569137
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)C)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-11(2)14-10-24-17(22)20(14)9-16(21)19(3)8-12-7-13(18)5-6-15(12)23-4/h5-7,11,14H,8-10H2,1-4H3/t14-/m1/s1
• InChIKey: NLJVJGMFOYDSNY-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.362179
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4581397
• LogD (pH = 7.4): 2.4581397
• Log P: 2.4581397
• 摩尔折射率: 90.9091 cm^3
• 极化性: 35.56585 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6