N-cyclopropyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 644040
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(C1CC1)Cc1nccs1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C18H19N3O3S/c22-17(20(14-6-7-14)10-16-19-8-9-25-16)11-21-15(12-24-18(21)23)13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2/t15-/m1/s1
• InChIKey: WPFAUPKMKLTLIP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.257633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6892664
• LogD (pH = 7.4): 1.6894574
• Log P: 1.6894599
• 摩尔折射率: 92.2561 cm^3
• 极化性: 35.97269 Å^3
• 极化表面积: 62.74 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: 2.47
• LOG S: -3.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6