14-cyclopentyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 227398
• 分子式: C24H21N3O7
• 平均质量: 463.43944
• 单一同位素质量: 463.13795003
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O
• InChI: InChI=1S/C24H21N3O7/c1-33-15-9-10(8-14(29)19(15)30)16-17-23(27(26-24(17)32)11-4-2-3-5-11)25-18-12-6-7-13(28)20(31)21(12)34-22(16)18/h6-9,11,28-31H,2-5H2,1H3,(H,26,32)
• InChIKey: IVGXUSYBLYJASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclopentyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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-12-one
• IUPAC传统名: 14-cyclopentyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5,6-dihydroxy-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-12-one

登记号

• PubChem SID: 164283308
• PubChem CID: 71754527

理论计算性质

• Acid pKa: 7.1178675
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 3.5592887
• LogD (pH = 7.4): 3.1087859
• Log P: 3.570391
• 摩尔折射率: 131.4539 cm^3
• 极化性: 48.949192 Å^3
• 极化表面积: 148.52 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