methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 696133
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccccc1C)C)c1cccs1
• InChI: InChI=1S/C19H22N2OS/c1-13-8-5-6-9-16(13)19-20-17(15(3)22-19)12-21(4)14(2)18-10-7-11-23-18/h5-11,14H,12H2,1-4H3
• InChIKey: JYXVVXQYGPTZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.673056
• LogD (pH = 7.4): 4.3363776
• Log P: 4.729688
• 摩尔折射率: 106.0017 cm^3
• 极化性: 37.254196 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.75
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5