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

• ChemBase编号: 419862
• 分子式: C22H36N2O4S
• 平均质量: 424.59724
• 单一同位素质量: 424.23957864
• SMILES: N1(CC(COc2c(cc(CN(CC3CCOCC3)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(CC1CCOCC1)C
• InChI: InChI=1S/C22H36N2O4S/c1-23(14-18-5-9-27-10-6-18)15-19-3-4-21(22(13-19)26-2)28-17-20(25)16-24-7-11-29-12-8-24/h3-4,13,18,20,25H,5-12,14-17H2,1-2H3
• InChIKey: XFNGIEYDOPIWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8065245
• LogD (pH = 7.4): -0.764191
• Log P: 1.7705553
• 摩尔折射率: 120.1623 cm^3
• 极化性: 47.11303 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: 1.88
• LOG S: -1.94
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9