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

• ChemBase编号: 353687
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C)Cc1cscc1
• InChI: InChI=1S/C18H20N2OS/c1-13-5-4-6-16(9-13)18-19-17(14(2)21-18)11-20(3)10-15-7-8-22-12-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: XYOGGZJLOPMMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.574603
• LogD (pH = 7.4): 4.0040607
• Log P: 4.180674
• 摩尔折射率: 101.7988 cm^3
• 极化性: 35.407104 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: -3.92
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5