3-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217747
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1ccc(cc1)OC)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C26H25N3O4/c1-32-18-8-6-17(7-9-18)28-24(30)22-21-10-12-26(33-21)15-29(25(31)23(22)26)13-11-16-14-27-20-5-3-2-4-19(16)20/h2-10,12,14,21-23,27H,11,13,15H2,1H3,(H,28,30)/t21-,22-,23+,26-/m1/s1
• InChIKey: GQSLKPPTVBXLHB-KWNHSTDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164273657
• PubChem CID: 25581622

理论计算性质

• Acid pKa: 13.713859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.544056
• LogD (pH = 7.4): 2.5440557
• Log P: 2.544056
• 摩尔折射率: 125.1461 cm^3
• 极化性: 48.565056 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6
• 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