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

• ChemBase编号: 194520
• 分子式: C31H32N2O5
• 平均质量: 512.59618
• 单一同位素质量: 512.23112213
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1ccc(cc1)OC)C(=O)CC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1)C1C2=C(O)CC(CC2=Nc2c(N1C(=O)CC)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H32N2O5/c1-5-29(35)33-25-9-7-6-8-23(25)32-24-16-21(20-12-15-27(37-3)28(18-20)38-4)17-26(34)30(24)31(33)19-10-13-22(36-2)14-11-19/h6-15,18,21,31,34H,5,16-17H2,1-4H3
• InChIKey: RHJYAUJWYFGJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164250430
• PubChem CID: 3412960

理论计算性质

• Acid pKa: 8.230298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.987846
• LogD (pH = 7.4): 4.9288874
• Log P: 4.98874
• 摩尔折射率: 148.9249 cm^3
• 极化性: 56.226833 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 6
• 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