2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol

• ChemBase编号: 479379
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c12c(OCC2)ccc(c1)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc2c(c1)CCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO2S/c1-23-18-5-2-15(3-6-18)13-20(9-10-21)14-16-4-7-19-17(12-16)8-11-22-19/h2-7,12,21H,8-11,13-14H2,1H3
• InChIKey: JZPYQUDOHGAYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethanol
• 别名: 2-{(2,3-dihydro-1-benzofuran-5-ylmethyl)[4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.591956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7160252
• LogD (pH = 7.4): 2.4859614
• Log P: 3.459448
• 摩尔折射率: 98.0373 cm^3
• 极化性: 37.87705 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.83
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7