N-(2,5-dimethylphenyl)-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: 218434
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1c(ccc(c1)C)C)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)Nc1cc(C)ccc1C
• InChI: InChI=1S/C27H27N3O3/c1-16-7-8-17(2)21(13-16)29-25(31)23-22-9-11-27(33-22)15-30(26(32)24(23)27)12-10-18-14-28-20-6-4-3-5-19(18)20/h3-9,11,13-14,22-24,28H,10,12,15H2,1-2H3,(H,29,31)/t22-,23-,24+,27-/m1/s1
• InChIKey: SAAFBYYGEPQXBF-CHQSNSNVSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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: 164274344
• PubChem CID: 25585208

理论计算性质

• Acid pKa: 13.599307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.72857
• LogD (pH = 7.4): 3.7285697
• Log P: 3.72857
• 摩尔折射率: 128.7653 cm^3
• 极化性: 49.58477 Å^3
• 极化表面积: 74.43 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