5-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-5-({6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 189183
• 分子式: C31H31ClN4O4
• 平均质量: 559.05524
• 单一同位素质量: 558.20338317
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1CC2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1CC2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H31ClN4O4/c1-2-20-8-12-25(13-9-20)36-29(39)31(28(38)33-30(36)40,15-21-6-10-24(32)11-7-21)19-34-16-22-14-23(18-34)26-4-3-5-27(37)35(26)17-22/h3-13,22-23H,2,14-19H2,1H3,(H,33,38,40)
• InChIKey: WKUKGVKEJAITGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164245093
• PubChem CID: 3693020

理论计算性质

• Acid pKa: 7.538718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.862809
• LogD (pH = 7.4): 2.0659623
• Log P: 2.384705
• 摩尔折射率: 154.604 cm^3
• 极化性: 58.524395 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds