4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-methylphenyl)benzamide

• ChemBase编号: 203638
• 分子式: C28H24N4O3
• 平均质量: 464.51516
• 单一同位素质量: 464.18484065
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3cc(ccc3)C)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H24N4O3/c1-17-6-5-7-19(16-17)29-25(33)18-10-12-20(13-11-18)32-26(34)28(2)24-22(14-15-31(28)27(32)35)21-8-3-4-9-23(21)30-24/h3-13,16,30H,14-15H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: JJIOVBSEFTVSRH-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-methylphenyl)benzamide
• IUPAC传统名: 4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(3-methylphenyl)benzamide

登记号

• PubChem SID: 164259548
• PubChem CID: 16400841

理论计算性质

• LogD (pH = 7.4): 4.6882377
• Log P: 4.6882434
• 摩尔折射率: 134.5366 cm^3
• 极化性: 51.482895 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.281617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6882434

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds