2-[(15S)-10-methyl-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: 213437
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O3/c1-17-11-13-19(14-12-17)16-30-27(34)21-8-4-6-10-24(21)33-28(35)25-15-22-20-7-3-5-9-23(20)31-26(22)18(2)32(25)29(33)36/h3-14,18,25,31H,15-16H2,1-2H3,(H,30,34)/t18?,25-/m0/s1
• InChIKey: GGRVGIMWQOCWGQ-LYIYLXCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-methyl-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-methyl-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: 164269347
• PubChem CID: 16405047

理论计算性质

• Acid pKa: 12.917329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.378957
• LogD (pH = 7.4): 4.378956
• Log P: 4.378957
• 摩尔折射率: 137.2963 cm^3
• 极化性: 53.143124 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 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