N-[2-(2-fluorophenyl)ethyl]-4-[(15S)-10-(3-methoxyphenyl)-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: 215166
• 分子式: C35H29FN4O4
• 平均质量: 588.6275632
• 单一同位素质量: 588.21728365
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCCc2c(F)cccc2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C35H29FN4O4/c1-44-25-9-6-8-23(19-25)32-31-27(26-10-3-5-12-29(26)38-31)20-30-34(42)39(35(43)40(30)32)24-15-13-22(14-16-24)33(41)37-18-17-21-7-2-4-11-28(21)36/h2-16,19,30,32,38H,17-18,20H2,1H3,(H,37,41)/t30-,32?/m0/s1
• InChIKey: JOJTZVPVBFQSKU-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-4-[(15S)-10-(3-methoxyphenyl)-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-(2-fluorophenyl)ethyl]-4-[(15S)-10-(3-methoxyphenyl)-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: 164271076
• PubChem CID: 16405792

理论计算性质

• Acid pKa: 12.916211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5068927
• LogD (pH = 7.4): 5.5068913
• Log P: 5.5068927
• 摩尔折射率: 163.5537 cm^3
• 极化性: 63.131058 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 7
• 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