1-{10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-12-hydroxy-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-9-yl}propan-1-one

• ChemBase编号: 194098
• 分子式: C34H38N2O5
• 平均质量: 554.67592
• 单一同位素质量: 554.27807233
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1c(OC(CC)C)cccc1)C(=O)CC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCC(Oc1ccccc1C1C2=C(O)CC(CC2=Nc2c(N1C(=O)CC)cccc2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C34H38N2O5/c1-6-21(3)41-29-15-11-8-12-24(29)34-33-26(35-25-13-9-10-14-27(25)36(34)32(38)7-2)18-23(19-28(33)37)22-16-17-30(39-4)31(20-22)40-5/h8-17,20-21,23,34,37H,6-7,18-19H2,1-5H3
• InChIKey: GFYWSKZRDYFRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl}propan-1-one
• IUPAC传统名: 1-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-[2-(sec-butoxy)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]propan-1-one

登记号

• PubChem SID: 164250008
• PubChem CID: 3723264

理论计算性质

• Acid pKa: 8.316081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.283907
• LogD (pH = 7.4): 6.2349315
• Log P: 6.2846456
• 摩尔折射率: 162.6163 cm^3
• 极化性: 61.75319 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds