4-{14-cyclopentyl-5,6-dihydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoic acid

• ChemBase编号: 228066
• 分子式: C24H19N3O6
• 平均质量: 445.42416
• 单一同位素质量: 445.12738534
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2c2ccc(C(=O)O)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O
• InChI: InChI=1S/C24H19N3O6/c28-15-10-9-14-18-21(33-20(14)19(15)29)16(11-5-7-12(8-6-11)24(31)32)17-22(25-18)27(26-23(17)30)13-3-1-2-4-13/h5-10,13,28-29H,1-4H2,(H,26,30)(H,31,32)
• InChIKey: GVRHOFRTNWSTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{14-cyclopentyl-5,6-dihydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoic acid
• IUPAC传统名: 4-{14-cyclopentyl-5,6-dihydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoic acid

登记号

• PubChem SID: 164283976
• PubChem CID: 71755184

理论计算性质

• Acid pKa: 3.9681175
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.4194705
• LogD (pH = 7.4): 0.34822282
• Log P: 3.7817147
• 摩尔折射率: 128.2851 cm^3
• 极化性: 47.54085 Å^3
• 极化表面积: 136.13 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