2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase编号: 463696
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(=O)c(co1)OC)C)C
• Canonical SMILES: COc1coc(cc1=O)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H20N2O3S/c1-9(15-10(2)21-11(3)16-15)17(4)7-12-6-13(18)14(19-5)8-20-12/h6,8-9H,7H2,1-5H3
• InChIKey: RXVTVFDITWWTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-5-methoxypyran-4-one
• 别名: 2-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7650826
• LogD (pH = 7.4): 2.1165586
• Log P: 2.1235194
• 摩尔折射率: 85.0334 cm^3
• 极化性: 31.837955 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5