2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 430673
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1cc2OCOc2cc1OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO4S/c1-22-17-10-19-18(23-13-24-19)9-15(17)12-20(7-8-21)11-14-3-5-16(25-2)6-4-14/h3-6,9-10,21H,7-8,11-13H2,1-2H3
• InChIKey: QAPGERICURLSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(6-methoxy-1,3-benzodioxol-5-yl)methyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2115892
• LogD (pH = 7.4): 2.7735672
• Log P: 3.042793
• 摩尔折射率: 100.4946 cm^3
• 极化性: 39.291557 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.64
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8