2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol

• ChemBase编号: 632013
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c12c(OCCO2)ccc(c1)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc2c(c1)OCCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO3S/c1-24-17-5-2-15(3-6-17)13-20(8-9-21)14-16-4-7-18-19(12-16)23-11-10-22-18/h2-7,12,21H,8-11,13-14H2,1H3
• InChIKey: BAWZARJLVXSOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethanol
• 别名: 2-{(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5502025
• LogD (pH = 7.4): 2.3210123
• Log P: 3.0903633
• 摩尔折射率: 99.2219 cm^3
• 极化性: 38.619938 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: 3.66
• LOG S: -3.83
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7