N-(3,5-dimethoxyphenyl)-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: 217665
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)Nc1cc(cc(c1)OC)OC)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N(C4)CCc2c[nH]c4c2cccc4)O3)cc(c1)OC
• InChI: InChI=1S/C27H27N3O5/c1-33-18-11-17(12-19(13-18)34-2)29-25(31)23-22-7-9-27(35-22)15-30(26(32)24(23)27)10-8-16-14-28-21-6-4-3-5-20(16)21/h3-7,9,11-14,22-24,28H,8,10,15H2,1-2H3,(H,29,31)/t22-,23+,24+,27-/m1/s1
• InChIKey: WJOFYOQQSVMKRK-PSELDJGJSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-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: 164273575
• PubChem CID: 25581425

理论计算性质

• Acid pKa: 13.05897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3863847
• LogD (pH = 7.4): 2.3863838
• Log P: 2.3863847
• 摩尔折射率: 131.6093 cm^3
• 极化性: 51.08511 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 7
• 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