(8S)-6-[(E)-(naphthalen-1-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 197804
• 分子式: C25H20N4O2
• 平均质量: 408.4519
• 单一同位素质量: 408.1586259
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c3c(ccc1)cccc3)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2cccc3c2cccc3)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N4O2/c30-24-15-29(26-13-17-8-5-7-16-6-1-2-9-18(16)17)25(31)23-12-20-19-10-3-4-11-21(19)27-22(20)14-28(23)24/h1-11,13,23,27H,12,14-15H2/b26-13+/t23-/m0/s1
• InChIKey: KZPGQEWGQDVQRE-LBWPQLDNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-(naphthalen-1-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(E)-(naphthalen-1-ylmethylidene)amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164253714
• PubChem CID: 9560447

理论计算性质

• Acid pKa: 15.228589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1368425
• LogD (pH = 7.4): 3.136915
• Log P: 3.136916
• 摩尔折射率: 118.6845 cm^3
• 极化性: 47.234653 Å^3
• 极化表面积: 68.77 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

• 分类: Derivatives & analogs of Natural Compounds