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

• ChemBase编号: 702541
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2ccc(C(=O)C)cc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H22N2O5/c1-12-7-17(26-21-12)8-15-9-24-10-18(15)20-19(23)11-25-16-5-3-14(4-6-16)13(2)22/h3-7,15,18H,8-11H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
• InChIKey: KQDYQDIRRSFYGN-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.72558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48686528
• LogD (pH = 7.4): 0.48686874
• Log P: 0.48687062
• 摩尔折射率: 94.515 cm^3
• 极化性: 36.198933 Å^3
• 极化表面积: 90.66 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: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7