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

• ChemBase编号: 782597
• 分子式: C24H34N2O4S
• 平均质量: 446.60276
• 单一同位素质量: 446.22392858
• SMILES: c1(CN(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)C)c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H34N2O4S/c1-25(16-20-6-4-5-7-22(20)28-2)15-19-8-9-23(24(14-19)29-3)30-18-21(27)17-26-10-12-31-13-11-26/h4-9,14,21,27H,10-13,15-18H2,1-3H3
• InChIKey: KRZFYQHSZYVJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.57
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 3.32

JChem

• 摩尔折射率: 127.9446 cm^3
• 极化性: 50.05085 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.441923
• LogD (pH = 7.4): 1.966622
• Log P: 2.9155703