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

• ChemBase编号: 194299
• 分子式: C32H34N2O7
• 平均质量: 558.62156
• 单一同位素质量: 558.23660144
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)C)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=C2C(=Nc3ccccc3N(C2c2cc(OC)c(c(c2)OC)OC)C(=O)C)C1)O
• InChI: InChI=1S/C32H34N2O7/c1-18(35)34-24-10-8-7-9-22(24)33-23-13-20(19-11-12-26(37-2)27(15-19)38-3)14-25(36)30(23)31(34)21-16-28(39-4)32(41-6)29(17-21)40-5/h7-12,15-17,20,31,36H,13-14H2,1-6H3
• InChIKey: VXFRQHDYBRQTLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250209
• PubChem CID: 4221197

理论计算性质

• Acid pKa: 8.072736
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.9716153
• LogD (pH = 7.4): 3.889222
• Log P: 3.9728618
• 摩尔折射率: 157.2244 cm^3
• 极化性: 59.436207 Å^3
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 7
• 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