N-(3-methylbutyl)-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]benzamide

• ChemBase编号: 212160
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCCC(C)C)cc1
• Canonical SMILES: CC(CCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H32N4O3/c1-19(2)16-17-33-30(37)22-12-14-23(15-13-22)35-31(38)27-18-25-24-6-4-5-7-26(24)34-28(25)29(36(27)32(35)39)21-10-8-20(3)9-11-21/h4-15,19,27,29,34H,16-18H2,1-3H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: FLTYMIGHZWMKOC-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-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]benzamide
• IUPAC传统名: N-(3-methylbutyl)-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]benzamide

登记号

• PubChem SID: 164268070
• PubChem CID: 16404290

理论计算性质

• Acid pKa: 12.916313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.6330667
• LogD (pH = 7.4): 5.6330657
• Log P: 5.633067
• 摩尔折射率: 150.9699 cm^3
• 极化性: 58.67014 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 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