(2S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 210711
• 分子式: C28H24N4O4
• 平均质量: 480.51456
• 单一同位素质量: 480.17975527
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc([N+](=O)[O-])cc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C28H24N4O4/c1-3-17-8-10-18(11-9-17)22-16-30-27(34)31(19-12-14-20(15-13-19)32(35)36)26(33)28(30,2)25-24(22)21-6-4-5-7-23(21)29-25/h4-15,22,29H,3,16H2,1-2H3/t22?,28-/m0/s1
• InChIKey: WZWPSWFWXBLSCS-WNWQKLGWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164266621
• PubChem CID: 16403448

理论计算性质

• Acid pKa: 14.900775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.479688
• LogD (pH = 7.4): 5.479688
• Log P: 5.479688
• 摩尔折射率: 135.4954 cm^3
• 极化性: 52.15796 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 4
• 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