(15S)-13-(2,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 194479
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C21H19N3O4/c1-27-12-7-8-17(19(9-12)28-2)24-20(25)18-10-14-13-5-3-4-6-15(13)22-16(14)11-23(18)21(24)26/h3-9,18,22H,10-11H2,1-2H3/t18-/m0/s1
• InChIKey: IQNGMFNMLLEHJN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-13-(2,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164250389
• PubChem CID: 7082958

理论计算性质

• Acid pKa: 12.960591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3348286
• LogD (pH = 7.4): 2.3348274
• Log P: 2.3348286
• 摩尔折射率: 102.175 cm^3
• 极化性: 40.30355 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds