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

• ChemBase编号: 218206
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)Nc1cc(c(cc1)OC)OC)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C27H27N3O5/c1-33-20-8-7-17(13-22(20)34-2)29-25(31)23-21-9-11-27(35-21)15-30(26(32)24(23)27)12-10-16-14-28-19-6-4-3-5-18(16)19/h3-9,11,13-14,21,23-24,28H,10,12,15H2,1-2H3,(H,29,31)/t21-,23+,24+,27-/m1/s1
• InChIKey: SGBJQGXWTBXYQF-VHENIMGFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274116
• PubChem CID: 25583931

理论计算性质

• Acid pKa: 13.58262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3863847
• LogD (pH = 7.4): 2.3863845
• Log P: 2.3863847
• 摩尔折射率: 131.6093 cm^3
• 极化性: 51.085876 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 7
• 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