1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 623721
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CC(C1)O
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CC(C1)O
• InChI: InChI=1S/C17H26N2O3S/c20-15-10-19(11-15)9-14-3-1-2-4-17(14)22-13-16(21)12-18-5-7-23-8-6-18/h1-4,15-16,20-21H,5-13H2
• InChIKey: YJDCCDXNDJEPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)azetidin-3-ol
• 别名: 1-[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3293374
• LogD (pH = 7.4): 0.1289528
• Log P: 0.7045798
• 摩尔折射率: 94.3991 cm^3
• 极化性: 37.155235 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.59
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7