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-propylbenzamide

• ChemBase编号: 213470
• 分子式: C29H25FN4O3
• 平均质量: 496.5322032
• 单一同位素质量: 496.1910689
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCC)cccc1
• Canonical SMILES: CCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25FN4O3/c1-2-15-31-27(35)20-8-4-6-10-23(20)34-28(36)24-16-21-19-7-3-5-9-22(19)32-25(21)26(33(24)29(34)37)17-11-13-18(30)14-12-17/h3-14,24,26,32H,2,15-16H2,1H3,(H,31,35)/t24-,26?/m0/s1
• InChIKey: TWFZHMQFVOBNAO-QSAPEBAKSA-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-propylbenzamide
• 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-propylbenzamide

登记号

• PubChem SID: 164269380
• PubChem CID: 16405066

理论计算性质

• Acid pKa: 12.893512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.53076
• LogD (pH = 7.4): 4.5307584
• Log P: 4.53076
• 摩尔折射率: 136.9955 cm^3
• 极化性: 52.865875 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds