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

• ChemBase编号: 214977
• 分子式: C35H30N4O4
• 平均质量: 570.6371
• 单一同位素质量: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C35H30N4O4/c1-43-26-17-13-23(14-18-26)32-31-28(27-9-5-6-10-29(27)37-31)21-30-34(41)38(35(42)39(30)32)25-15-11-24(12-16-25)33(40)36-20-19-22-7-3-2-4-8-22/h2-18,30,32,37H,19-21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: RMFSSSJEQIPPOD-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-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]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-[(15S)-10-(4-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]-N-(2-phenylethyl)benzamide

登记号

• PubChem SID: 164270887
• PubChem CID: 16405635

理论计算性质

• Acid pKa: 12.916219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.3641906
• LogD (pH = 7.4): 5.3641896
• Log P: 5.3641906
• 摩尔折射率: 163.3373 cm^3
• 极化性: 63.489895 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