7-hydroxy-3-(4-methoxyphenyl)-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 228248
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)OC)ccc1O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C27H31NO4/c1-26(2)11-18-12-27(3,15-26)16-28(18)13-21-23(29)10-9-20-24(30)22(14-32-25(20)21)17-5-7-19(31-4)8-6-17/h5-10,14,18,29H,11-13,15-16H2,1-4H3
• InChIKey: MYEUUXSFZCEDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)chromen-4-one

登记号

• PubChem SID: 164284158
• PubChem CID: 71755362

理论计算性质

• Acid pKa: 5.3151793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.475273
• LogD (pH = 7.4): 3.6837833
• Log P: 3.6811771
• 摩尔折射率: 125.302 cm^3
• 极化性: 48.712414 Å^3
• 极化表面积: 59.0 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

• 分类: Derivatives & analogs of Natural Compounds