(15S)-13-{5-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 196888
• 分子式: C26H19N3O4
• 平均质量: 437.44676
• 单一同位素质量: 437.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1cc2c(oc3c2cccc3)cc1OC
• Canonical SMILES: COc1cc2oc3c(c2cc1N1C(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2)cccc3
• InChI: InChI=1S/C26H19N3O4/c1-32-24-12-23-17(15-7-3-5-9-22(15)33-23)11-20(24)29-25(30)21-10-16-14-6-2-4-8-18(14)27-19(16)13-28(21)26(29)31/h2-9,11-12,21,27H,10,13H2,1H3/t21-/m0/s1
• InChIKey: UARWBYGRPWWZOD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-{5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-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-{5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-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: 164252798
• PubChem CID: 16398872

理论计算性质

• Acid pKa: 12.95777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6705012
• LogD (pH = 7.4): 3.6705
• Log P: 3.6705012
• 摩尔折射率: 120.8806 cm^3
• 极化性: 49.709377 Å^3
• 极化表面积: 78.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (4:3), Rotamers
• 分类: Derivatives & analogs of Natural Compounds