[(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 787922
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(c(onc1C)C)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C14H19N3O2/c1-9-13(10(2)18-15-9)8-17(3)7-12-6-14(19-16-12)11-4-5-11/h6,11H,4-5,7-8H2,1-3H3
• InChIKey: MOCREWKDMRUBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7295232
• LogD (pH = 7.4): 1.3840142
• Log P: 1.4039406
• 摩尔折射率: 73.6594 cm^3
• 极化性: 27.199066 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: 1.54
• LOG S: -1.41
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5