14-cyclooctyl-5-hydroxy-10-[3-methoxy-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: 227095
• 分子式: C30H33N3O5
• 平均质量: 515.60012
• 单一同位素质量: 515.24202117
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(OC(C)C)cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O
• InChI: InChI=1S/C30H33N3O5/c1-17(2)37-22-14-11-18(15-24(22)36-3)25-26-29(31-27-21-13-12-20(34)16-23(21)38-28(25)27)33(32-30(26)35)19-9-7-5-4-6-8-10-19/h11-17,19,34H,4-10H2,1-3H3,(H,32,35)
• InChIKey: VYBWSDQNXQMJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-[3-methoxy-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-cyclooctyl-5-hydroxy-10-(4-isopropoxy-3-methoxyphenyl)-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: 164283005
• PubChem CID: 71754232

理论计算性质

• Acid pKa: 9.009398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.429967
• LogD (pH = 7.4): 6.4200253
• Log P: 6.430505
• 摩尔折射率: 154.9448 cm^3
• 极化性: 58.870956 Å^3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 5
• 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