3-(4-chlorophenyl)-N-[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: 217487
• 分子式: C25H22ClN3O3
• 平均质量: 447.91348
• 单一同位素质量: 447.13496926
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)c1ccc(cc1)Cl
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)Cl)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H22ClN3O3/c26-16-5-7-17(8-6-16)29-14-25-11-9-20(32-25)21(22(25)24(29)31)23(30)27-12-10-15-13-28-19-4-2-1-3-18(15)19/h1-9,11,13,20-22,28H,10,12,14H2,(H,27,30)/t20-,21-,22+,25-/m1/s1
• InChIKey: KCUQSZVBQFZEBC-ILSIFQBBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-[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: 3-(4-chlorophenyl)-N-[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: 164273397
• PubChem CID: 71753271

理论计算性质

• Acid pKa: 13.1048155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9461617
• LogD (pH = 7.4): 2.946161
• Log P: 2.946162
• 摩尔折射率: 121.7069 cm^3
• 极化性: 47.907433 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