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

• ChemBase编号: 548999
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O/c1-4-23(13-17-8-10-21-11-9-17)14-19-16(3)24-20(22-19)18-7-5-6-15(2)12-18/h5-12H,4,13-14H2,1-3H3
• InChIKey: DDNJEESHIBXNHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.85043
• LogD (pH = 7.4): 3.3324559
• Log P: 3.5393674
• 摩尔折射率: 107.2847 cm^3
• 极化性: 37.724277 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.34
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5