[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 503829
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(cc(no1)CN(Cc1onc(c1)C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C13H17N3O2/c1-9-5-12(17-14-9)8-16(2)7-11-6-13(18-15-11)10-3-4-10/h5-6,10H,3-4,7-8H2,1-2H3
• InChIKey: FOQICLOSMAYUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6167247
• LogD (pH = 7.4): 1.1124089
• Log P: 1.1243804
• 摩尔折射率: 68.3872 cm^3
• 极化性: 25.440918 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: 1.08
• LOG S: -0.92
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5