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

• ChemBase编号: 723383
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc2c(c1)oc(n2)C)cccc3
• InChI: InChI=1S/C21H20N2O4/c1-13-22-17-7-6-14(8-19(17)27-13)20(25)23-9-16-15-4-2-3-5-18(15)26-12-21(16,10-23)11-24/h2-8,16,24H,9-12H2,1H3/t16-,21-/m1/s1
• InChIKey: UHAKJWZVHCVVEN-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2-methyl-1,3-benzoxazole-6-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-(2-methyl-1,3-benzoxazole-6-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-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1878281
• LogD (pH = 7.4): 1.1878339
• Log P: 1.187834
• 摩尔折射率: 98.7642 cm^3
• 极化性: 38.90445 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2