(5-{[methyl(thian-4-yl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 659763
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: c1(c(OC(C)C)ccc(c1)CN(C1CCSCC1)C)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(C1CCSCC1)C
• InChI: InChI=1S/C17H27NO2S/c1-13(2)20-17-5-4-14(10-15(17)12-19)11-18(3)16-6-8-21-9-7-16/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3
• InChIKey: CDQSSIFJIZKGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[methyl(thian-4-yl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (2-isopropoxy-5-{[methyl(thian-4-yl)amino]methyl}phenyl)methanol
• 别名: (2-isopropoxy-5-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenyl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.74
• 极化表面积: 32.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.671677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73763055
• LogD (pH = 7.4): 0.63222635
• Log P: 2.6156647
• 摩尔折射率: 91.5003 cm^3
• 极化性: 35.73558 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6