14-cycloheptyl-5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 228130
• 分子式: C27H27N3O7
• 平均质量: 505.51918
• 单一同位素质量: 505.18490022
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCC1
• InChI: InChI=1S/C27H27N3O7/c1-35-17-11-13(12-18(36-2)23(17)33)19-20-26(30(29-27(20)34)14-7-5-3-4-6-8-14)28-21-15-9-10-16(31)22(32)24(15)37-25(19)21/h9-12,14,31-33H,3-8H2,1-2H3,(H,29,34)
• InChIKey: VLURQUCBMQCBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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-cycloheptyl-5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 164284040
• PubChem CID: 71755247

理论计算性质

• Acid pKa: 7.1140947
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 4.594233
• LogD (pH = 7.4): 4.1368966
• Log P: 4.6054225
• 摩尔折射率: 145.1382 cm^3
• 极化性: 54.54132 Å^3
• 极化表面积: 137.52 Å^2
• 可自由旋转的化学键: 4
• 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