2-({[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]methyl}amino)ethan-1-ol

• ChemBase编号: 428873
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: O1c2c(CC(C1)Cc1ccc(cc1)CNCCO)cccc2
• Canonical SMILES: OCCNCc1ccc(cc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO2/c21-10-9-20-13-16-7-5-15(6-8-16)11-17-12-18-3-1-2-4-19(18)22-14-17/h1-8,17,20-21H,9-14H2
• InChIKey: XIQUHIUYUOWXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]methyl}amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]methyl}amino)ethanol
• 别名: 2-{[4-(3,4-dihydro-2H-chromen-3-ylmethyl)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.601632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0035207865
• LogD (pH = 7.4): 1.3096673
• Log P: 3.111624
• 摩尔折射率: 89.1397 cm^3
• 极化性: 34.768818 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -3.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6