1-(2-methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 634106
• 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)CNCCOC)OC)O)CCSCC1
• Canonical SMILES: COCCNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C18H30N2O4S/c1-22-8-5-19-12-15-3-4-17(18(11-15)23-2)24-14-16(21)13-20-6-9-25-10-7-20/h3-4,11,16,19,21H,5-10,12-14H2,1-2H3
• InChIKey: PIVYZXUVECOUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[(2-methoxyethyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.286407
• LogD (pH = 7.4): -1.0466726
• Log P: 0.918745
• 摩尔折射率: 102.6176 cm^3
• 极化性: 40.47852 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.2
• LOG S: -1.48
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9