N-[2-(4-fluorophenyl)ethyl]-2-[(15S)-10-(2-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: 215241
• 分子式: C35H29FN4O3
• 平均质量: 572.6281632
• 单一同位素质量: 572.22236903
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H29FN4O3/c1-21-8-2-3-9-24(21)32-31-27(25-10-4-6-12-28(25)38-31)20-30-34(42)40(35(43)39(30)32)29-13-7-5-11-26(29)33(41)37-19-18-22-14-16-23(36)17-15-22/h2-17,30,32,38H,18-20H2,1H3,(H,37,41)/t30-,32?/m0/s1
• InChIKey: XMKOTUCFFGLCTF-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(15S)-10-(2-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-[2-(4-fluorophenyl)ethyl]-2-[(15S)-10-(2-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: 164271151
• PubChem CID: 16405855

理论计算性质

• Acid pKa: 12.893181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.177985
• LogD (pH = 7.4): 6.1779838
• Log P: 6.177985
• 摩尔折射率: 162.1317 cm^3
• 极化性: 62.380424 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 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