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

• ChemBase编号: 691615
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O/c1-15-8-10-18(11-9-15)13-23(4)14-20-17(3)24-21(22-20)19-7-5-6-16(2)12-19/h5-12H,13-14H2,1-4H3
• InChIKey: QEERNWYURHHDSL-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})[(4-methylphenyl)methyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})[(4-methylphenyl)methyl]amine
• 别名: N-methyl-N-(4-methylbenzyl)-1-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.969159
• LogD (pH = 7.4): 4.586133
• Log P: 4.9136534
• 摩尔折射率: 109.7342 cm^3
• 极化性: 38.57615 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: 4.74
• LOG S: -4.58
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5