1-(2-methoxy-6-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 701014
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(Cc1sccc1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(Cc1cccs1)C
• InChI: InChI=1S/C21H30N2O4S/c1-22(15-19-6-4-12-28-19)13-17-5-3-7-20(25-2)21(17)27-16-18(24)14-23-8-10-26-11-9-23/h3-7,12,18,24H,8-11,13-16H2,1-2H3
• InChIKey: XICGWCXJPZHXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-6-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-6-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81676894
• LogD (pH = 7.4): 1.8788147
• Log P: 2.4064636
• 摩尔折射率: 112.0857 cm^3
• 极化性: 43.82232 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.51
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9