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-hexylbenzamide

• ChemBase编号: 212010
• 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(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCCCC)cccc1
• Canonical SMILES: CCCCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H32N4O3/c1-2-3-4-12-19-33-30(37)23-16-9-11-18-26(23)36-31(38)27-20-24-22-15-8-10-17-25(22)34-28(24)29(35(27)32(36)39)21-13-6-5-7-14-21/h5-11,13-18,27,29,34H,2-4,12,19-20H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: MMNAJCOCEVWNPX-BVOOQYFDSA-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-hexylbenzamide
• 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-hexylbenzamide

登记号

• PubChem SID: 164267920
• PubChem CID: 16404201

理论计算性质

• Acid pKa: 12.893503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.721764
• LogD (pH = 7.4): 5.7217627
• Log P: 5.721764
• 摩尔折射率: 150.5821 cm^3
• 极化性: 58.75103 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8
• 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