(2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[4-(propan-2-yl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 213653
• 分子式: C34H37N3O4
• 平均质量: 551.67528
• 单一同位素质量: 551.27840668
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C(C)C)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C34H37N3O4/c1-6-18-41-28-17-14-23(19-29(28)40-7-2)26-20-36-33(39)37(24-15-12-22(13-16-24)21(3)4)32(38)34(36,5)31-30(26)25-10-8-9-11-27(25)35-31/h8-17,19,21,26,35H,6-7,18,20H2,1-5H3/t26?,34-/m0/s1
• InChIKey: FRFGMMYQXADLTD-BFZOCEIISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[4-(propan-2-yl)phenyl]-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-(3-ethoxy-4-propoxyphenyl)-4-(4-isopropylphenyl)-2-methyl-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: 164269563
• PubChem CID: 16405163

理论计算性质

• Acid pKa: 14.900756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.7475185
• LogD (pH = 7.4): 6.7475185
• Log P: 6.7475185
• 摩尔折射率: 159.6669 cm^3
• 极化性: 62.719856 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8
• 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