5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-14-(propan-2-yl)-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: 226747
• 分子式: C23H21N3O6
• 平均质量: 435.42934
• 单一同位素质量: 435.14303541
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C23H21N3O6/c1-10(2)26-22-18(23(29)25-26)17(11-7-15(30-3)20(28)16(8-11)31-4)21-19(24-22)13-6-5-12(27)9-14(13)32-21/h5-10,27-28H,1-4H3,(H,25,29)
• InChIKey: WUZPGMPPROAAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-14-(propan-2-yl)-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: 5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-14-isopropyl-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: 164282657
• PubChem CID: 71753900

理论计算性质

• Acid pKa: 8.639552
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.437873
• LogD (pH = 7.4): 3.4140549
• Log P: 3.4385314
• 摩尔折射率: 126.7095 cm^3
• 极化性: 47.29356 Å^3
• 极化表面积: 117.29 Å^2
• 可自由旋转的化学键: 4
• 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