2-(3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 482881
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: O1c2c(CC1CN(Cc1cc(OCCO)ccc1)C)cccc2
• Canonical SMILES: OCCOc1cccc(c1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23NO3/c1-20(13-15-5-4-7-17(11-15)22-10-9-21)14-18-12-16-6-2-3-8-19(16)23-18/h2-8,11,18,21H,9-10,12-14H2,1H3
• InChIKey: UFLJZJJBRDAZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(2,3-dihydro-1-benzofuran-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08046098
• LogD (pH = 7.4): 1.667386
• Log P: 2.8105745
• 摩尔折射率: 90.8882 cm^3
• 极化性: 35.504055 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.78
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7