2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 214757
• 分子式: C35H30N4O4
• 平均质量: 570.6371
• 单一同位素质量: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C35H30N4O4/c1-21-11-13-22(14-12-21)20-36-33(40)26-8-4-6-10-29(26)39-34(41)30-19-27-25-7-3-5-9-28(25)37-31(27)32(38(30)35(39)42)23-15-17-24(43-2)18-16-23/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: LQCAFXJUYIGQJV-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methylphenyl)methyl]benzamide

登记号

• PubChem SID: 164270667
• PubChem CID: 16405436

理论计算性质

• Acid pKa: 12.892796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.588951
• LogD (pH = 7.4): 5.5889497
• Log P: 5.588951
• 摩尔折射率: 163.6235 cm^3
• 极化性: 63.411797 Å^3
• 极化表面积: 94.74 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

• 分类: Derivatives & analogs of Natural Compounds