N-(2-fluorophenyl)-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: 217780
• 分子式: C25H22FN3O3
• 平均质量: 431.4588832
• 单一同位素质量: 431.1645198
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)Nc1c(F)cccc1)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)Nc1ccccc1F
• InChI: InChI=1S/C25H22FN3O3/c26-17-6-2-4-8-19(17)28-23(30)21-20-9-11-25(32-20)14-29(24(31)22(21)25)12-10-15-13-27-18-7-3-1-5-16(15)18/h1-9,11,13,20-22,27H,10,12,14H2,(H,28,30)/t20-,21+,22+,25-/m1/s1
• InChIKey: URBCGUIJNJBRFA-HXKBJWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-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-fluorophenyl)-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: 164273690
• PubChem CID: 71753280

理论计算性质

• Acid pKa: 11.769425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.844429
• LogD (pH = 7.4): 2.8444116
• Log P: 2.8444293
• 摩尔折射率: 118.8993 cm^3
• 极化性: 45.70347 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