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

• ChemBase编号: 760014
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(CC(COc2c(cc(CN(Cc3cnccc3)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H31N3O3S/c1-24(15-19-4-3-7-23-13-19)14-18-5-6-21(22(12-18)27-2)28-17-20(26)16-25-8-10-29-11-9-25/h3-7,12-13,20,26H,8-11,14-17H2,1-2H3
• InChIKey: ABZYDPZFFPYBQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.612362
• LogD (pH = 7.4): 0.8274842
• Log P: 1.8555691
• 摩尔折射率: 119.3245 cm^3
• 极化性: 46.633656 Å^3
• 极化表面积: 58.06 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: 1.9
• LOG S: -1.88
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9