(3S,7S)-5-(1,2-oxazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 748684
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: [C@@]12(CN(C(=O)c3nocc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)c1ccon1
• InChI: InChI=1S/C17H16N2O5/c20-15(13-5-6-24-18-13)19-8-12-9-23-14-4-2-1-3-11(14)7-17(12,10-19)16(21)22/h1-6,12H,7-10H2,(H,21,22)/t12-,17+/m0/s1
• InChIKey: ONKRFEJSHZDHAL-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1,2-oxazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(1,2-oxazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(isoxazol-3-ylcarbonyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0357294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2039832
• LogD (pH = 7.4): -1.8669921
• Log P: 1.2712271
• 摩尔折射率: 83.3271 cm^3
• 极化性: 31.487297 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.1
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 2