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]benzoic acid

• ChemBase编号: 210641
• 分子式: C26H19N3O4
• 平均质量: 437.44676
• 单一同位素质量: 437.1375561
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C26H19N3O4/c30-24-21-14-18-16-10-4-6-12-19(16)27-22(18)23(15-8-2-1-3-9-15)28(21)26(33)29(24)20-13-7-5-11-17(20)25(31)32/h1-13,21,23,27H,14H2,(H,31,32)/t21-,23?/m0/s1
• InChIKey: XCTSBBVUEIYXIA-BBQAJUCSSA-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]benzoic acid
• 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]benzoic acid

登记号

• PubChem SID: 164266551
• PubChem CID: 16403412

理论计算性质

• Acid pKa: 3.319309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9274787
• LogD (pH = 7.4): 0.67005384
• Log P: 4.0919943
• 摩尔折射率: 120.7876 cm^3
• 极化性: 47.180447 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds