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

• ChemBase编号: 829193
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2OS/c1-13-6-5-7-16(10-13)19-20-17(15(3)22-19)11-21(4)12-18-14(2)8-9-23-18/h5-10H,11-12H2,1-4H3
• InChIKey: BVQLNCMYIPRUGP-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})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7611005
• LogD (pH = 7.4): 4.4277163
• Log P: 4.8265347
• 摩尔折射率: 106.6241 cm^3
• 极化性: 37.168747 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: 4.56
• LOG S: -4.32
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5