5-butoxy-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-5-methyl-1H-pyrazol-3-yl]phenol

• ChemBase编号: 202199
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(c(c([nH]n1)C)Oc1cc2c(OCCCO2)cc1)c1c(cc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H26N2O5/c1-3-4-10-27-16-6-8-18(19(26)13-16)22-23(15(2)24-25-22)30-17-7-9-20-21(14-17)29-12-5-11-28-20/h6-9,13-14,26H,3-5,10-12H2,1-2H3,(H,24,25)
• InChIKey: LRDKVPGXSKAFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butoxy-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-5-methyl-1H-pyrazol-3-yl]phenol
• IUPAC传统名: 5-butoxy-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-5-methyl-1H-pyrazol-3-yl]phenol

登记号

• PubChem SID: 164258109
• PubChem CID: 5574077

理论计算性质

• Acid pKa: 8.259303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4453254
• LogD (pH = 7.4): 4.3903127
• Log P: 4.446109
• 摩尔折射率: 114.0406 cm^3
• 极化性: 44.973724 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds