2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-fluorophenyl)benzamide

• ChemBase编号: 215171
• 分子式: C32H22ClFN4O3
• 平均质量: 564.9934832
• 单一同位素质量: 564.13644648
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C32H22ClFN4O3/c33-19-7-5-6-18(16-19)29-28-24(22-8-1-3-10-25(22)36-28)17-27-31(40)38(32(41)37(27)29)26-11-4-2-9-23(26)30(39)35-21-14-12-20(34)13-15-21/h1-16,27,29,36H,17H2,(H,35,39)/t27-,29?/m0/s1
• InChIKey: KWFRVSMMARMBGQ-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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-(4-fluorophenyl)benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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-(4-fluorophenyl)benzamide

登记号

• PubChem SID: 164271081
• PubChem CID: 16405797

理论计算性质

• Acid pKa: 11.068452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2730417
• LogD (pH = 7.4): 6.272954
• Log P: 6.2730427
• 摩尔折射率: 154.0861 cm^3
• 极化性: 58.983456 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds