14-cycloheptyl-5-hydroxy-10-[4-(propan-2-yloxy)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: 226741
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2ccc(OC(C)C)cc2)oc2c1ccc(c2)O
• Canonical SMILES: CC(Oc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O)C
• InChI: InChI=1S/C28H29N3O4/c1-16(2)34-20-12-9-17(10-13-20)23-24-27(31(30-28(24)33)18-7-5-3-4-6-8-18)29-25-21-14-11-19(32)15-22(21)35-26(23)25/h9-16,18,32H,3-8H2,1-2H3,(H,30,33)
• InChIKey: WOZQBNMLZNVDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cycloheptyl-5-hydroxy-10-[4-(propan-2-yloxy)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-cycloheptyl-5-hydroxy-10-(4-isopropoxyphenyl)-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: 164282651
• PubChem CID: 71753894

理论计算性质

• Acid pKa: 9.009409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.1429887
• LogD (pH = 7.4): 6.133127
• Log P: 6.143607
• 摩尔折射率: 143.8806 cm^3
• 极化性: 54.525486 Å^3
• 极化表面积: 87.83 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