[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 348013
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: c1(nc(sc1C)C)C(N(Cc1oc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C14H20N2OS/c1-9-6-7-13(17-9)8-16(5)10(2)14-11(3)18-12(4)15-14/h6-7,10H,8H2,1-5H3
• InChIKey: WBEKWUSWDYPGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5756087
• LogD (pH = 7.4): 2.8606236
• Log P: 2.9768782
• 摩尔折射率: 75.431 cm^3
• 极化性: 28.734224 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.82
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4