N-(2,3-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: 202641
• 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(c(ccc3)C)C)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1cccc(c1C)C
• InChI: InChI=1S/C29H26N4O3/c1-17-7-6-10-23(18(17)2)31-26(34)19-11-13-20(14-12-19)33-27(35)29(3)25-22(15-16-32(29)28(33)36)21-8-4-5-9-24(21)30-25/h4-14,30H,15-16H2,1-3H3,(H,31,34)/t29-/m0/s1
• InChIKey: RJNXEYVKYCDCPE-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-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-(2,3-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: 164258551
• PubChem CID: 16400274

理论计算性质

• Acid pKa: 12.383891
• 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: 53.24872 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