4-{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}-4-oxobutanoic acid

• ChemBase编号: 194387
• 分子式: C35H38N2O7
• 平均质量: 598.68542
• 单一同位素质量: 598.26790157
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1c(OC(CC)C)cccc1)C(=O)CCC(=O)O)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCC(Oc1ccccc1C1C2=C(O)CC(CC2=Nc2c(N1C(=O)CCC(=O)O)cccc2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C35H38N2O7/c1-5-21(2)44-29-13-9-6-10-24(29)35-34-26(18-23(19-28(34)38)22-14-15-30(42-3)31(20-22)43-4)36-25-11-7-8-12-27(25)37(35)32(39)16-17-33(40)41/h6-15,20-21,23,35,38H,5,16-19H2,1-4H3,(H,40,41)
• InChIKey: MSAZXDIFZLFFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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}-4-oxobutanoic acid
• IUPAC传统名: 4-[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]-4-oxobutanoic acid

登记号

• PubChem SID: 164250297
• PubChem CID: 4256217

理论计算性质

• Acid pKa: 3.8349478
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.7361412
• LogD (pH = 7.4): 2.104691
• Log P: 5.4089723
• 摩尔折射率: 168.8827 cm^3
• 极化性: 64.11418 Å^3
• 极化表面积: 117.89 Å^2
• 可自由旋转的化学键: 10
• 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