[(2S,6S)-4-[5-(propan-2-yl)-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: 726686
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)noc(c1)C(C)C
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1noc(c1)C(C)C)cccc3
• InChI: InChI=1S/C19H22N2O4/c1-12(2)17-7-15(20-25-17)18(23)21-8-14-13-5-3-4-6-16(13)24-11-19(14,9-21)10-22/h3-7,12,14,22H,8-11H2,1-2H3/t14-,19-/m1/s1
• InChIKey: LRQRRSXBVISBEA-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[5-(propan-2-yl)-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-isopropyl-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-isopropylisoxazol-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): 1.555602
• LogD (pH = 7.4): 1.555602
• Log P: 1.555602
• 摩尔折射率: 92.8737 cm^3
• 极化性: 35.12022 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: 0.91
• LOG S: -2.47
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3