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]-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 215142
• 分子式: C35H30N4O3
• 平均质量: 554.6377
• 单一同位素质量: 554.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H30N4O3/c1-21-7-11-23(12-8-21)20-36-33(40)25-15-17-26(18-16-25)38-34(41)30-19-28-27-5-3-4-6-29(27)37-31(28)32(39(30)35(38)42)24-13-9-22(2)10-14-24/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: NKEXPIHXTWVRKT-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 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]-N-[(4-methylphenyl)methyl]benzamide

登记号

• PubChem SID: 164271052
• PubChem CID: 16405775

理论计算性质

• Acid pKa: 12.916108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2600436
• LogD (pH = 7.4): 6.260042
• Log P: 6.2600436
• 摩尔折射率: 162.2015 cm^3
• 极化性: 62.670673 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