2-(benzyloxy)-5-[2-({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)-1-hydroxyethyl]benzamide hydrochloride

• ChemBase编号: 180782
• 分子式: C30H37ClN2O5
• 平均质量: 541.07818
• 单一同位素质量: 540.23909997
• SMILES: c1(cc(ccc1OCc1ccccc1)C(O)CNCC1(c2cc(c(cc2)OC)OC)CCCC1)C(=O)N.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1(CNCC(c2ccc(c(c2)C(=O)N)OCc2ccccc2)O)CCCC1.Cl
• InChI: InChI=1S/C30H36N2O5.ClH/c1-35-27-13-11-23(17-28(27)36-2)30(14-6-7-15-30)20-32-18-25(33)22-10-12-26(24(16-22)29(31)34)37-19-21-8-4-3-5-9-21;/h3-5,8-13,16-17,25,32-33H,6-7,14-15,18-20H2,1-2H3,(H2,31,34);1H
• InChIKey: JFAAKLRCGACNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-5-[2-({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)-1-hydroxyethyl]benzamide hydrochloride
• IUPAC传统名: 2-(benzyloxy)-5-[2-({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)-1-hydroxyethyl]benzamide hydrochloride

登记号

• PubChem SID: 164236692
• PubChem CID: 52993136

理论计算性质

• Acid pKa: 13.385067
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9937568
• LogD (pH = 7.4): 1.9771702
• Log P: 4.184879
• 摩尔折射率: 143.9862 cm^3
• 极化性: 55.963245 Å^3
• 极化表面积: 103.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

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