[(2S,6S)-4-(5-phenyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 589989
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)noc(c1)c1ccccc1
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc(c1)c1ccccc1)cccc3
• InChI: InChI=1S/C22H20N2O4/c25-13-22-12-24(11-17(22)16-8-4-5-9-19(16)27-14-22)21(26)18-10-20(28-23-18)15-6-2-1-3-7-15/h1-10,17,25H,11-14H2/t17-,22-/m1/s1
• InChIKey: HXYOQFQOLFQAON-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(5-phenyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(5-phenyl-1,2-oxazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(5-phenylisoxazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0357718
• LogD (pH = 7.4): 2.0357718
• Log P: 2.0357718
• 摩尔折射率: 103.7421 cm^3
• 极化性: 40.58776 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.2
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3