N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase编号: 197235
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)NCCc4c(c(OC)ccc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc(c1OC)CCNC(=O)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H33N3O5/c1-33-22-8-3-6-19(26(22)34-2)12-13-27-23(30)9-5-10-24(31)28-15-18-14-20(17-28)21-7-4-11-25(32)29(21)16-18/h3-4,6-8,11,18,20H,5,9-10,12-17H2,1-2H3,(H,27,30)
• InChIKey: RQIHZAXVZLGPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

登记号

• PubChem SID: 164253145
• PubChem CID: 1750688

理论计算性质

• Acid pKa: 15.560616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7140386
• LogD (pH = 7.4): 0.7140452
• Log P: 0.71404535
• 摩尔折射率: 131.0014 cm^3
• 极化性: 49.49167 Å^3
• 极化表面积: 88.18 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