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

• ChemBase编号: 215286
• 分子式: C34H28N4O3
• 平均质量: 540.61112
• 单一同位素质量: 540.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)CC)cccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H28N4O3/c1-2-21-16-18-23(19-17-21)35-32(39)25-13-7-9-15-28(25)38-33(40)29-20-26-24-12-6-8-14-27(24)36-30(26)31(37(29)34(38)41)22-10-4-3-5-11-22/h3-19,29,31,36H,2,20H2,1H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: VHCDGIPELYULCQ-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-phenyl-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-ethylphenyl)benzamide
• IUPAC传统名: 2-[(15S)-12,14-dioxo-10-phenyl-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-ethylphenyl)benzamide

登记号

• PubChem SID: 164271196
• PubChem CID: 16405895

理论计算性质

• Acid pKa: 11.734723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.484286
• LogD (pH = 7.4): 6.484267
• Log P: 6.4842863
• 摩尔折射率: 158.7071 cm^3
• 极化性: 61.094463 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 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