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

• ChemBase编号: 650129
• 分子式: C21H36N2O3S
• 平均质量: 396.58714
• 单一同位素质量: 396.24466402
• SMILES: N(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)(C1CCSCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(C1CCSCC1)C
• InChI: InChI=1S/C21H36N2O3S/c1-16(2)22(3)14-19(24)15-26-20-7-6-17(12-21(20)25-5)13-23(4)18-8-10-27-11-9-18/h6-7,12,16,18-19,24H,8-11,13-15H2,1-5H3
• InChIKey: SZLSEUMAEQQLFG-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-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• LogD (pH = 7.4): -1.1146364
• Log P: 2.613653
• 摩尔折射率: 115.1292 cm^3
• 极化性: 45.308296 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.079113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.013699

Provided by Chembridge

• Log P: 3.0
• LOG S: -3.65
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 1