6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 860139
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1oc(C)cc(=O)c1
• InChI: InChI=1S/C16H18N2O5/c1-9-3-13(23-18-9)5-11-7-21-8-14(11)17-16(20)15-6-12(19)4-10(2)22-15/h3-4,6,11,14H,5,7-8H2,1-2H3,(H,17,20)/t11-,14+/m1/s1
• InChIKey: CSYHVDDUJJGTKC-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.62524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056538388
• LogD (pH = 7.4): 0.056541644
• Log P: 0.056544006
• 摩尔折射率: 84.5663 cm^3
• 极化性: 30.998638 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.22
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 4