(4-{[2-(benzyloxy)phenyl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 546143
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H23NO3/c21-13-18-15-22-11-10-20(18)12-17-8-4-5-9-19(17)23-14-16-6-2-1-3-7-16/h1-9,18,21H,10-15H2
• InChIKey: CJIUYSNXXOQDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(benzyloxy)phenyl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(benzyloxy)phenyl]methyl}morpholin-3-yl)methanol
• 别名: {4-[2-(benzyloxy)benzyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.803051
• LogD (pH = 7.4): 2.6021843
• Log P: 2.6326091
• 摩尔折射率: 90.7135 cm^3
• 极化性: 35.594994 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.91
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6