14-cycloheptyl-5-hydroxy-10-(2,3,4-trimethoxyphenyl)-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: 226639
• 分子式: C28H29N3O6
• 平均质量: 503.54636
• 单一同位素质量: 503.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2c(c(c(cc2)OC)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O
• InChI: InChI=1S/C28H29N3O6/c1-34-19-13-12-18(24(35-2)25(19)36-3)21-22-27(31(30-28(22)33)15-8-6-4-5-7-9-15)29-23-17-11-10-16(32)14-20(17)37-26(21)23/h10-15,32H,4-9H2,1-3H3,(H,30,33)
• InChIKey: ZUEXMRLPMKVKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-5-hydroxy-10-(2,3,4-trimethoxyphenyl)-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-hydroxy-10-(2,3,4-trimethoxyphenyl)-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: 164282549
• PubChem CID: 71753797

理论计算性质

• Acid pKa: 9.009085
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.0545826
• LogD (pH = 7.4): 5.0443983
• Log P: 5.0548816
• 摩尔折射率: 147.6396 cm^3
• 极化性: 55.85232 Å^3
• 极化表面积: 106.29 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