1-(4-{[(3-hydroxypropyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 705432
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCO)OC)O)CCSCC1
• Canonical SMILES: OCCCNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C18H30N2O4S/c1-23-18-11-15(12-19-5-2-8-21)3-4-17(18)24-14-16(22)13-20-6-9-25-10-7-20/h3-4,11,16,19,21-22H,2,5-10,12-14H2,1H3
• InChIKey: SQJCYKSJPGFGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-hydroxypropyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(3-hydroxypropyl)amino]methyl}-2-methoxyphenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 3-({4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.0727825
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.9809794
• LogD (pH = 7.4): -1.938342
• Log P: 0.33557817
• 摩尔折射率: 102.7318 cm^3
• 极化性: 40.40657 Å^3
• 极化表面积: 74.19 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: 3
• Log P: 0.9
• LOG S: -1.4
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10