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

• ChemBase编号: 218512
• 分子式: C22H20N4O3S
• 平均质量: 420.4842
• 单一同位素质量: 420.12561152
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1nccs1)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)Nc1nccs1
• InChI: InChI=1S/C22H20N4O3S/c27-19(25-21-23-8-10-30-21)17-16-5-7-22(29-16)12-26(20(28)18(17)22)9-6-13-11-24-15-4-2-1-3-14(13)15/h1-5,7-8,10-11,16-18,24H,6,9,12H2,(H,23,25,27)/t16-,17-,18+,22-/m1/s1
• InChIKey: COOXOXMJIRONNU-QSNWEANLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274422
• PubChem CID: 25585557

理论计算性质

• Acid pKa: 10.70379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0447664
• LogD (pH = 7.4): 2.044565
• Log P: 2.04477
• 摩尔折射率: 113.3646 cm^3
• 极化性: 43.847153 Å^3
• 极化表面积: 87.32 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