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-phenylbutan-2-yl)benzamide

• ChemBase编号: 215735
• 分子式: C37H34N4O3
• 平均质量: 582.69086
• 单一同位素质量: 582.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NC(CCc2ccccc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1)CCc1ccccc1
• InChI: InChI=1S/C37H34N4O3/c1-23-12-16-26(17-13-23)34-33-30(29-10-6-7-11-31(29)39-33)22-32-36(43)40(37(44)41(32)34)28-20-18-27(19-21-28)35(42)38-24(2)14-15-25-8-4-3-5-9-25/h3-13,16-21,24,32,34,39H,14-15,22H2,1-2H3,(H,38,42)/t24?,32-,34?/m0/s1
• InChIKey: VHMCLONZXOFDIQ-QPQITGAISA-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-phenylbutan-2-yl)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-phenylbutan-2-yl)benzamide

登记号

• PubChem SID: 164271645
• PubChem CID: 16406293

理论计算性质

• Acid pKa: 12.91818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.8964267
• LogD (pH = 7.4): 6.8964257
• Log P: 6.896427
• 摩尔折射率: 170.9351 cm^3
• 极化性: 66.441605 Å^3
• 极化表面积: 85.51 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