(2S)-4-(4-ethoxyphenyl)-8-(4-ethylphenyl)-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: 210914
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)OCC)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)CC)cccc3
• InChI: InChI=1S/C30H29N3O3/c1-4-19-10-12-20(13-11-19)24-18-32-29(35)33(21-14-16-22(17-15-21)36-5-2)28(34)30(32,3)27-26(24)23-8-6-7-9-25(23)31-27/h6-17,24,31H,4-5,18H2,1-3H3/t24?,30-/m0/s1
• InChIKey: DBYRQRVFLGOFMK-FZNWDQQTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(4-ethoxyphenyl)-8-(4-ethylphenyl)-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-(4-ethoxyphenyl)-8-(4-ethylphenyl)-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: 164266824
• PubChem CID: 16403554

理论计算性质

• Acid pKa: 14.900775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7388406
• LogD (pH = 7.4): 5.7388406
• Log P: 5.7388406
• 摩尔折射率: 139.3825 cm^3
• 极化性: 54.683395 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 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