(5S)-3-(4-acetamidophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217841
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCCO)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OCCNC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)NC(=O)C)O2
• InChI: InChI=1S/C19H21N3O5/c1-11(24)21-12-2-4-13(5-3-12)22-10-19-7-6-14(27-19)15(16(19)18(22)26)17(25)20-8-9-23/h2-7,14-16,23H,8-10H2,1H3,(H,20,25)(H,21,24)/t14-,15+,16+,19-/m1/s1
• InChIKey: IAWVTGHGKLSNCG-PASDCYSWSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-(4-acetamidophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-(4-acetamidophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164273751
• PubChem CID: 71753283

理论计算性质

• Acid pKa: 13.088296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2221708
• LogD (pH = 7.4): -1.2221717
• Log P: -1.2221707
• 摩尔折射率: 97.6033 cm^3
• 极化性: 36.83837 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds