(8S)-6-[(E)-[(2-methylphenyl)methylidene]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: 198031
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c(C)cccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccccc2C)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-14-6-2-3-7-15(14)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-8-4-5-9-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m0/s1
• InChIKey: XTTFYEVDEAQFFR-BLXMRYOQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-[(2-methylphenyl)methylidene]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)-[(2-methylphenyl)methylidene]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: 164253941
• PubChem CID: 9560450

理论计算性质

• Acid pKa: 15.228605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.660765
• LogD (pH = 7.4): 2.6608593
• Log P: 2.6608605
• 摩尔折射率: 107.2755 cm^3
• 极化性: 41.45354 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