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

• ChemBase编号: 217981
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)c1ccccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)c1ccccc1)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H23N3O3/c29-23(26-13-11-16-14-27-19-9-5-4-8-18(16)19)21-20-10-12-25(31-20)15-28(24(30)22(21)25)17-6-2-1-3-7-17/h1-10,12,14,20-22,27H,11,13,15H2,(H,26,29)/t20-,21+,22+,25-/m0/s1
• InChIKey: JYQUDPGXVRCCHZ-OUMCCJGNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273891
• PubChem CID: 71753290

理论计算性质

• Acid pKa: 13.1101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.342117
• LogD (pH = 7.4): 2.3421164
• Log P: 2.3421173
• 摩尔折射率: 116.9021 cm^3
• 极化性: 46.052563 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