14-cyclopentyl-5,6-dihydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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: 227824
• 分子式: C28H27N3O6
• 平均质量: 501.53048
• 单一同位素质量: 501.1899856
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2c2cc(c(OCC(=C)C)cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O
• InChI: InChI=1S/C28H27N3O6/c1-14(2)13-36-19-11-8-15(12-20(19)35-3)21-22-27(31(30-28(22)34)16-6-4-5-7-16)29-23-17-9-10-18(32)24(33)25(17)37-26(21)23/h8-12,16,32-33H,1,4-7,13H2,2-3H3,(H,30,34)
• InChIKey: UOATUAIEJUBYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclopentyl-5,6-dihydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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-5,6-dihydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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: 164283734
• PubChem CID: 71754942

理论计算性质

• Acid pKa: 7.1215563
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.9832973
• LogD (pH = 7.4): 4.5397067
• Log P: 4.9944615
• 摩尔折射率: 147.4 cm^3
• 极化性: 55.53778 Å^3
• 极化表面积: 117.29 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