(8S)-2-phenyl-6-[(E)-(2-phenylethylidene)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: 199239
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/Cc1ccccc1
• Canonical SMILES: O=C1N(/N=C/Cc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O2/c33-25-18-31(29-16-15-19-9-3-1-4-10-19)28(34)24-17-22-21-13-7-8-14-23(21)30-26(22)27(32(24)25)20-11-5-2-6-12-20/h1-14,16,24,27,30H,15,17-18H2/b29-16+/t24-,27?/m0/s1
• InChIKey: SFFBZQJOKBUFFV-ZVSODWDISA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-phenyl-6-[(E)-(2-phenylethylidene)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)-2-phenyl-6-[(E)-(2-phenylethylidene)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: 164255149
• PubChem CID: 16399364

理论计算性质

• Acid pKa: 15.076484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6982117
• LogD (pH = 7.4): 3.698308
• Log P: 3.6983092
• 摩尔折射率: 130.3153 cm^3
• 极化性: 51.153778 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4
• 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