N-[(2-chlorophenyl)methyl]-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: 217683
• 分子式: C26H24ClN3O3
• 平均质量: 461.94006
• 单一同位素质量: 461.15061932
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCc2c(Cl)cccc2)C=C3)CN(C1=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)NCc1ccccc1Cl
• InChI: InChI=1S/C26H24ClN3O3/c27-19-7-3-1-5-17(19)14-29-24(31)22-21-9-11-26(33-21)15-30(25(32)23(22)26)12-10-16-13-28-20-8-4-2-6-18(16)20/h1-9,11,13,21-23,28H,10,12,14-15H2,(H,29,31)/t21-,22+,23+,26-/m0/s1
• InChIKey: JNOYLDRSKATPIE-JTKRFKOTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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: 164273593
• PubChem CID: 71753276

理论计算性质

• Acid pKa: 14.685016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0126765
• LogD (pH = 7.4): 3.0126765
• Log P: 3.0126765
• 摩尔折射率: 126.5419 cm^3
• 极化性: 49.764034 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 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