N-(furan-2-ylmethyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211501
• 分子式: C26H22N4O4
• 平均质量: 454.47728
• 单一同位素质量: 454.1641052
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2occc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCc1ccco1
• InChI: InChI=1S/C26H22N4O4/c1-15-23-19(17-8-2-4-10-20(17)28-23)13-22-25(32)30(26(33)29(15)22)21-11-5-3-9-18(21)24(31)27-14-16-7-6-12-34-16/h2-12,15,22,28H,13-14H2,1H3,(H,27,31)/t15?,22-/m0/s1
• InChIKey: KQFSFRDYQCJTNU-CEISFSOZSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164267411
• PubChem CID: 16403900

理论计算性质

• Acid pKa: 12.898059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9257822
• LogD (pH = 7.4): 2.925781
• Log P: 2.9257822
• 摩尔折射率: 124.646 cm^3
• 极化性: 48.241714 Å^3
• 极化表面积: 98.65 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