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

• ChemBase编号: 492801
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O5/c1-11-6-13(26-21-11)7-12-8-24-10-16(12)20-19(23)15-9-25-17-5-3-2-4-14(17)18(15)22/h2-6,9,12,16H,7-8,10H2,1H3,(H,20,23)/t12-,16+/m1/s1
• InChIKey: IKOHOVGOXJFPLM-WBMJQRKESA-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]-4-oxo-4H-chromene-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxochromene-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-4H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.556492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89238346
• LogD (pH = 7.4): 0.89238614
• Log P: 0.8923889
• 摩尔折射率: 92.8688 cm^3
• 极化性: 35.234543 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: 0.21
• LOG S: -3.27
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 4