N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 330931
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(CCc1noc(n1)C1CC1)C)C
• InChI: InChI=1S/C16H24N4O4/c1-10(2)12-9-23-16(22)20(12)8-14(21)19(3)7-6-13-17-15(24-18-13)11-4-5-11/h10-12H,4-9H2,1-3H3/t12-/m1/s1
• InChIKey: BBAIEJOFBIHVPO-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.405766
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5448812
• LogD (pH = 7.4): 1.5448812
• Log P: 1.5448812
• 摩尔折射率: 86.3072 cm^3
• 极化性: 32.91888 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.11
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7