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

• ChemBase编号: 523962
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: [C@@]12(CN(C(=O)c3c(OCC)cccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C22H23NO5/c1-2-27-19-10-6-4-8-17(19)20(24)23-12-16-13-28-18-9-5-3-7-15(18)11-22(16,14-23)21(25)26/h3-10,16H,2,11-14H2,1H3,(H,25,26)/t16-,22+/m0/s1
• InChIKey: ITJMUABGWLKEIR-KSFYIVLOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-ethoxybenzoyl)-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-(2-ethoxybenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(2-ethoxybenzoyl)-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: 3.7970133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0148823
• LogD (pH = 7.4): -0.5437861
• Log P: 2.719968
• 摩尔折射率: 103.4689 cm^3
• 极化性: 39.756775 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.69
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4