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

• ChemBase编号: 764182
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: c1(CN(CC(=O)OCC)C)c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: CCOC(=O)CN(Cc1ccccc1OCC(CN1CCSCC1)O)C
• InChI: InChI=1S/C19H30N2O4S/c1-3-24-19(23)14-20(2)12-16-6-4-5-7-18(16)25-15-17(22)13-21-8-10-26-11-9-21/h4-7,17,22H,3,8-15H2,1-2H3
• InChIKey: ACNBYHBMYNYSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1708585
• LogD (pH = 7.4): 0.9291508
• Log P: 1.487125
• 摩尔折射率: 106.0079 cm^3
• 极化性: 41.715824 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.04
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9