14-cyclohexyl-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: 227643
• 分子式: C29H29N3O6
• 平均质量: 515.55706
• 单一同位素质量: 515.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(OCC(=C)C)cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C29H29N3O6/c1-15(2)14-37-20-12-9-16(13-21(20)36-3)22-23-28(32(31-29(23)35)17-7-5-4-6-8-17)30-24-18-10-11-19(33)25(34)26(18)38-27(22)24/h9-13,17,33-34H,1,4-8,14H2,2-3H3,(H,31,35)
• InChIKey: LXCKEIFNFKPTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-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-cyclohexyl-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: 164283553
• PubChem CID: 71754768

理论计算性质

• Acid pKa: 7.1215563
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 5.427866
• LogD (pH = 7.4): 4.9842753
• Log P: 5.43903
• 摩尔折射率: 152.001 cm^3
• 极化性: 57.38112 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