N-(4-fluorophenyl)-4-[(15S)-10-(4-methylphenyl)-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: 211287
• 分子式: C33H25FN4O3
• 平均质量: 544.5750032
• 单一同位素质量: 544.1910689
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C33H25FN4O3/c1-19-6-8-20(9-7-19)30-29-26(25-4-2-3-5-27(25)36-29)18-28-32(40)37(33(41)38(28)30)24-16-10-21(11-17-24)31(39)35-23-14-12-22(34)13-15-23/h2-17,28,30,36H,18H2,1H3,(H,35,39)/t28-,30?/m0/s1
• InChIKey: YRGVSLCMRROAJI-MBCWZBCWSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-[(15S)-10-(4-methylphenyl)-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)-4-[(15S)-10-(4-methylphenyl)-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: 164267197
• PubChem CID: 16403774

理论计算性质

• Acid pKa: 11.457362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.182419
• LogD (pH = 7.4): 6.182383
• Log P: 6.1824193
• 摩尔折射率: 154.3225 cm^3
• 极化性: 58.87657 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