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

• ChemBase编号: 194218
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1occc1)C(=O)C)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=C2C(=Nc3ccccc3N(C2c2ccco2)C(=O)C)C1)O
• InChI: InChI=1S/C27H26N2O5/c1-16(30)29-21-8-5-4-7-19(21)28-20-13-18(17-10-11-23(32-2)25(15-17)33-3)14-22(31)26(20)27(29)24-9-6-12-34-24/h4-12,15,18,27,31H,13-14H2,1-3H3
• InChIKey: RYOHQUMVBIBPHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250128
• PubChem CID: 3467967

理论计算性质

• Acid pKa: 7.9671984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.504619
• LogD (pH = 7.4): 3.4020464
• Log P: 3.506122
• 摩尔折射率: 130.2257 cm^3
• 极化性: 48.74015 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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