N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(propan-2-ylsulfanyl)acetamide

• ChemBase编号: 568629
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSC(C)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSC(C)C
• InChI: InChI=1S/C14H22N2O3S/c1-9(2)20-8-14(17)15-13-7-18-6-11(13)5-12-4-10(3)16-19-12/h4,9,11,13H,5-8H2,1-3H3,(H,15,17)/t11-,13+/m1/s1
• InChIKey: AGVPZEYDXQMIEY-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(propan-2-ylsulfanyl)acetamide
• IUPAC传统名: 2-(isopropylsulfanyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(isopropylthio)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.732272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5917159
• LogD (pH = 7.4): 0.59172094
• Log P: 0.5917212
• 摩尔折射率: 79.8961 cm^3
• 极化性: 30.762857 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 0.68
• LOG S: -1.96
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6