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

• ChemBase编号: 780125
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSc2ccccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c1-12-7-14(22-19-12)8-13-9-21-10-16(13)18-17(20)11-23-15-5-3-2-4-6-15/h2-7,13,16H,8-11H2,1H3,(H,18,20)/t13-,16+/m1/s1
• InChIKey: MPPXEGAWLGKXFC-CJNGLKHVSA-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-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.597631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4037722
• LogD (pH = 7.4): 1.4037772
• Log P: 1.4037776
• 摩尔折射率: 90.5555 cm^3
• 极化性: 34.789215 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: 1.34
• LOG S: -2.77
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6