(5S)-3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217936
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCc1cc(OC)ccc1)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)[C@H]([C@H](O3)C=C2)C(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C24H24N2O5/c1-29-17-8-6-16(7-9-17)26-14-24-11-10-19(31-24)20(21(24)23(26)28)22(27)25-13-15-4-3-5-18(12-15)30-2/h3-12,19-21H,13-14H2,1-2H3,(H,25,27)/t19-,20+,21+,24-/m1/s1
• InChIKey: ZTZTWLCKGWFFER-MDAIXWLXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273846
• PubChem CID: 71753288

理论计算性质

• Acid pKa: 13.109178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6393515
• LogD (pH = 7.4): 1.6393507
• Log P: 1.6393515
• 摩尔折射率: 113.987 cm^3
• 极化性: 44.056213 Å^3
• 极化表面积: 77.1 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