14-cyclooctyl-5-hydroxy-10-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-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: 226792
• 分子式: C30H28N4O5
• 平均质量: 524.56712
• 单一同位素质量: 524.20597002
• SMILES: c12c(n([nH]c2=O)C2CCCCCCC2)nc2c(c1c1c(=O)[nH]c3c(c1)cc(cc3)OC)oc1c2ccc(c1)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O
• InChI: InChI=1S/C30H28N4O5/c1-38-19-10-12-22-16(13-19)14-21(29(36)31-22)24-25-28(32-26-20-11-9-18(35)15-23(20)39-27(24)26)34(33-30(25)37)17-7-5-3-2-4-6-8-17/h9-15,17,35H,2-8H2,1H3,(H,31,36)(H,33,37)
• InChIKey: PXOXTUCJJFSXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-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: 14-cyclooctyl-5-hydroxy-10-(6-methoxy-2-oxo-1H-quinolin-3-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

登记号

• PubChem SID: 164282702
• PubChem CID: 71753944

理论计算性质

• Acid pKa: 9.008769
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.45939
• LogD (pH = 7.4): 5.449063
• Log P: 5.459552
• 摩尔折射率: 157.8513 cm^3
• 极化性: 57.182884 Å^3
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 2
• 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