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

• ChemBase编号: 217823
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2ccc(cc2)OC)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C28H29N3O4/c1-34-20-8-6-18(7-9-20)11-14-29-26(32)24-23-10-13-28(35-23)17-31(27(33)25(24)28)15-12-19-16-30-22-5-3-2-4-21(19)22/h2-10,13,16,23-25,30H,11-12,14-15,17H2,1H3,(H,29,32)/t23-,24+,25+,28-/m0/s1
• InChIKey: SULYAKFLJLBQCZ-FQJHJXCSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273733
• PubChem CID: 71753282

理论计算性质

• Acid pKa: 15.339635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5396218
• LogD (pH = 7.4): 2.5396218
• Log P: 2.5396218
• 摩尔折射率: 132.9553 cm^3
• 极化性: 52.261112 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8
• 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