N-[(4-fluorophenyl)methyl]-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: 212119
• 分子式: C28H23FN4O3
• 平均质量: 482.5056232
• 单一同位素质量: 482.17541884
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23FN4O3/c1-16-25-21(19-6-2-4-8-22(19)31-25)14-24-27(35)33(28(36)32(16)24)23-9-5-3-7-20(23)26(34)30-15-17-10-12-18(29)13-11-17/h2-13,16,24,31H,14-15H2,1H3,(H,30,34)/t16?,24-/m0/s1
• InChIKey: KFTHGONTINZKQF-ODOSRFNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164268029
• PubChem CID: 16404265

理论计算性质

• Acid pKa: 12.916536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0082374
• LogD (pH = 7.4): 4.0082364
• Log P: 4.0082374
• 摩尔折射率: 132.4715 cm^3
• 极化性: 51.027866 Å^3
• 极化表面积: 85.51 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