{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)amine hydrochloride

• ChemBase编号: 180887
• 分子式: C23H30ClNO4
• 平均质量: 419.9416
• 单一同位素质量: 419.18633613
• SMILES: c12cc(C3(CNCC(COc4ccccc4)O)CCCC3)ccc1OCCO2.Cl
• Canonical SMILES: OC(COc1ccccc1)CNCC1(CCCC1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C23H29NO4.ClH/c25-19(16-28-20-6-2-1-3-7-20)15-24-17-23(10-4-5-11-23)18-8-9-21-22(14-18)27-13-12-26-21;/h1-3,6-9,14,19,24-25H,4-5,10-13,15-17H2;1H
• InChIKey: GOBHRVIREAGBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)amine hydrochloride
• IUPAC传统名: {[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl}(2-hydroxy-3-phenoxypropyl)amine hydrochloride

登记号

• PubChem SID: 164236797
• PubChem CID: 5338113

理论计算性质

• Acid pKa: 14.088219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34914616
• LogD (pH = 7.4): 1.4773892
• Log P: 3.5154881
• 摩尔折射率: 107.8026 cm^3
• 极化性: 42.81787 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds