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

• ChemBase编号: 826903
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(nc(c(o1)C)CN(C(c1nocc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-14(19-11-12-25-23-19)24(3)13-20-15(2)26-21(22-20)18-10-6-8-16-7-4-5-9-17(16)18/h4-12,14H,13H2,1-3H3
• InChIKey: NAFSXYXQLFOTKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3688705
• LogD (pH = 7.4): 3.878514
• Log P: 3.891069
• 摩尔折射率: 111.5157 cm^3
• 极化性: 40.349552 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.26
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5