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

• ChemBase编号: 824617
• 分子式: C13H16ClN3O
• 平均质量: 265.73864
• 单一同位素质量: 265.09818983
• SMILES: c1(c(onc1C)C)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccncc1Cl
• InChI: InChI=1S/C13H16ClN3O/c1-9-12(10(2)18-16-9)8-17(3)7-11-4-5-15-6-13(11)14/h4-6H,7-8H2,1-3H3
• InChIKey: YRWOOEOIKOAQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(3-chloropyridin-4-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): 0.73006964
• LogD (pH = 7.4): 1.6752573
• Log P: 1.7209648
• 摩尔折射率: 73.0444 cm^3
• 极化性: 27.47568 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4