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

• ChemBase编号: 447679
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: N(Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC)(C1CCSCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(C1CCSCC1)C
• InChI: InChI=1S/C21H34N2O3S/c1-22(18-7-11-27-12-8-18)14-17-5-6-20(21(13-17)25-2)26-16-19(24)15-23-9-3-4-10-23/h5-6,13,18-19,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: BUADFYDOYUCOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.183219
• LogD (pH = 7.4): -1.0766623
• Log P: 2.2460673
• 摩尔折射率: 113.5028 cm^3
• 极化性: 44.577873 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.8
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9