N-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide

• ChemBase编号: 362842
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: N1(CC(COc2c(CNCCNC(=O)C)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCNC(=O)C
• InChI: InChI=1S/C18H29N3O3S/c1-15(22)20-7-6-19-12-16-4-2-3-5-18(16)24-14-17(23)13-21-8-10-25-11-9-21/h2-5,17,19,23H,6-14H2,1H3,(H,20,22)
• InChIKey: JXSMSEKXFGHUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.064165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.8452387
• LogD (pH = 7.4): -1.4057475
• Log P: 0.14525452
• 摩尔折射率: 102.5045 cm^3
• 极化性: 40.31576 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -1.08
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10