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

• ChemBase编号: 215063
• 分子式: C33H24F2N4O3
• 平均质量: 562.5654664
• 单一同位素质量: 562.18164709
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCc2c(F)cccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1F
• InChI: InChI=1S/C33H24F2N4O3/c34-21-15-13-19(14-16-21)30-29-24(22-8-2-5-11-26(22)37-29)17-28-32(41)39(33(42)38(28)30)27-12-6-3-9-23(27)31(40)36-18-20-7-1-4-10-25(20)35/h1-16,28,30,37H,17-18H2,(H,36,40)/t28-,30?/m0/s1
• InChIKey: WJBOOGJACFYKGB-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-fluorophenyl)-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]-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(4-fluorophenyl)-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]-N-[(2-fluorophenyl)methyl]benzamide

登记号

• PubChem SID: 164270973
• PubChem CID: 16405707

理论计算性质

• Acid pKa: 12.884478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5186048
• LogD (pH = 7.4): 5.5186033
• Log P: 5.5186048
• 摩尔折射率: 152.5519 cm^3
• 极化性: 58.435734 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds