(8R)-6-[(E)-(furan-2-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: 198178
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1occc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(/N=C/c2ccco2)C(=O)[C@@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C19H16N4O3/c24-18-11-23(20-9-12-4-3-7-26-12)19(25)17-8-14-13-5-1-2-6-15(13)21-16(14)10-22(17)18/h1-7,9,17,21H,8,10-11H2/b20-9+/t17-/m1/s1
• InChIKey: RQYWIUHDNQFNRB-BSNPHMGVSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(E)-(furan-2-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: (8R)-6-[(E)-(furan-2-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: 164254088
• PubChem CID: 9557380

理论计算性质

• Acid pKa: 15.2273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2076855
• LogD (pH = 7.4): 1.2076858
• Log P: 1.207686
• 摩尔折射率: 94.6252 cm^3
• 极化性: 36.559864 Å^3
• 极化表面积: 81.91 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