[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 390021
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(onc1C)C)CN(Cc1n(ccn1)CCC)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C14H22N4O/c1-5-7-18-8-6-15-14(18)10-17(4)9-13-11(2)16-19-12(13)3/h6,8H,5,7,9-10H2,1-4H3
• InChIKey: YTBAYPGSOZZMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59502935
• LogD (pH = 7.4): 1.3611282
• Log P: 1.3922955
• 摩尔折射率: 76.8476 cm^3
• 极化性: 28.735071 Å^3
• 极化表面积: 47.09 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: 1.79
• LOG S: -1.64
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6