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

• ChemBase编号: 213453
• 分子式: C33H33N3O5
• 平均质量: 551.63222
• 单一同位素质量: 551.24202117
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2cc(C(=O)C)ccc2)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)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C33H33N3O5/c1-5-16-41-27-15-14-22(18-28(27)40-6-2)25-19-35-32(39)36(23-11-9-10-21(17-23)20(3)37)31(38)33(35,4)30-29(25)24-12-7-8-13-26(24)34-30/h7-15,17-18,25,34H,5-6,16,19H2,1-4H3/t25?,33-/m0/s1
• InChIKey: ZOWXVDTXCFYEEQ-ZEWJHAJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(3-acetylphenyl)-8-(3-ethoxy-4-propoxyphenyl)-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
• IUPAC传统名: (2S)-4-(3-acetylphenyl)-8-(3-ethoxy-4-propoxyphenyl)-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: 164269363
• PubChem CID: 16405053

理论计算性质

• Acid pKa: 14.862308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0601573
• LogD (pH = 7.4): 5.0601573
• Log P: 5.0601573
• 摩尔折射率: 155.8789 cm^3
• 极化性: 60.99437 Å^3
• 极化表面积: 91.94 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