N-hexyl-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: 216898
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCCCCC)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCCCNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C25H31N3O3/c1-2-3-4-7-13-26-23(29)21-20-10-12-25(31-20)16-28(24(30)22(21)25)14-11-17-15-27-19-9-6-5-8-18(17)19/h5-6,8-10,12,15,20-22,27H,2-4,7,11,13-14,16H2,1H3,(H,26,29)/t20-,21-,22+,25-/m0/s1
• InChIKey: VHLZIJNLSWSJQK-FUCAVZNHSA-N

名称和登记号

名称

• IUPAC标准名: N-hexyl-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-hexyl-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: 164272808
• PubChem CID: 71753258

理论计算性质

• Acid pKa: 15.523949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.897195
• LogD (pH = 7.4): 2.897195
• Log P: 2.897195
• 摩尔折射率: 120.2001 cm^3
• 极化性: 47.51794 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 9
• 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