8-(azepan-1-ylmethyl)-7-hydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one; cyclohexanamine

• ChemBase编号: 189764
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: c12c(CN3CCCCCC3)c(ccc1c(=O)c(co2)Oc1ccc(cc1)OC)O.NC1CCCCC1
• Canonical SMILES: NC1CCCCC1.COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C23H25NO5.C6H13N/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24;7-6-4-2-1-3-5-6/h6-11,15,25H,2-5,12-14H2,1H3;6H,1-5,7H2
• InChIKey: ULMIOWHIQDLXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(azepan-1-ylmethyl)-7-hydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one; cyclohexanamine
• IUPAC传统名: 8-(azepan-1-ylmethyl)-7-hydroxy-3-(4-methoxyphenoxy)chromen-4-one; cyclohexylamine

登记号

• PubChem SID: 164245674
• PubChem CID: 52993665

理论计算性质

• 极化性: 42.68106 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.8215704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5932455
• LogD (pH = 7.4): 2.6653113
• Log P: 2.6689725
• 摩尔折射率: 111.2452 cm^3

分子性质

产品相关信息

• 成盐信息: Cyclohexylamine salt
• 分类: Rare Derivatives of Natural Compounds