N-(2,5-dimethylphenyl)-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]benzamide

• ChemBase编号: 203706
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3c(ccc(c3)C)C)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C29H26N4O3/c1-17-8-9-18(2)24(16-17)31-26(34)19-10-12-20(13-11-19)33-27(35)29(3)25-22(14-15-32(29)28(33)36)21-6-4-5-7-23(21)30-25/h4-13,16,30H,14-15H2,1-3H3,(H,31,34)/t29-/m0/s1
• InChIKey: JLUCCEHHQWMKSW-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-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]benzamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-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]benzamide

登记号

• PubChem SID: 164259616
• PubChem CID: 16400880

理论计算性质

• Acid pKa: 12.369242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2016644
• LogD (pH = 7.4): 5.20166
• Log P: 5.2016644
• 摩尔折射率: 139.5778 cm^3
• 极化性: 53.24848 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds