N-(3,5-dimethoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218138
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1cc(cc(c1)OC)OC)C=C3)CN(C2=O)Cc1ccncc1
• Canonical SMILES: COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N(C4)Cc2ccncc2)O3)cc(c1)OC
• InChI: InChI=1S/C23H23N3O5/c1-29-16-9-15(10-17(11-16)30-2)25-21(27)19-18-3-6-23(31-18)13-26(22(28)20(19)23)12-14-4-7-24-8-5-14/h3-11,18-20H,12-13H2,1-2H3,(H,25,27)/t18-,19-,20+,23-/m1/s1
• InChIKey: IUMOYQIAQYDHSP-ISHFTEKXSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164274048
• PubChem CID: 40826870

理论计算性质

• Acid pKa: 13.059251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6716858
• LogD (pH = 7.4): 0.77966857
• Log P: 0.78128904
• 摩尔折射率: 113.6109 cm^3
• 极化性: 43.18148 Å^3
• 极化表面积: 89.99 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