methyl 4-[14-(3,4-dimethoxyphenyl)-9-hexanoyl-12-hydroxy-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-10-yl]benzoate

• ChemBase编号: 194287
• 分子式: C35H38N2O6
• 平均质量: 582.68602
• 单一同位素质量: 582.27298695
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCCCC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCCCCC(=O)N1c2ccccc2N=C2C(=C(O)CC(C2)c2ccc(c(c2)OC)OC)C1c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C35H38N2O6/c1-5-6-7-12-32(39)37-28-11-9-8-10-26(28)36-27-19-25(24-17-18-30(41-2)31(21-24)42-3)20-29(38)33(27)34(37)22-13-15-23(16-14-22)35(40)43-4/h8-11,13-18,21,25,34,38H,5-7,12,19-20H2,1-4H3
• InChIKey: ZVYPWJUQUIOWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[14-(3,4-dimethoxyphenyl)-9-hexanoyl-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-10-yl]benzoate
• IUPAC传统名: methyl 4-[14-(3,4-dimethoxyphenyl)-9-hexanoyl-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-10-yl]benzoate

登记号

• PubChem SID: 164250197
• PubChem CID: 4208782

理论计算性质

• Acid pKa: 8.090228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.482393
• LogD (pH = 7.4): 6.402968
• Log P: 6.4835944
• 摩尔折射率: 168.29 cm^3
• 极化性: 63.653484 Å^3
• 极化表面积: 97.66 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