methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl][(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 379686
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(onc1C)CN(Cc1n(ccn1)CCC)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C12H19N5O/c1-4-6-17-7-5-13-11(17)8-16(3)9-12-14-10(2)15-18-12/h5,7H,4,6,8-9H2,1-3H3
• InChIKey: XAXMXRWRWHLJOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6377039
• LogD (pH = 7.4): 1.2007049
• Log P: 1.2188836
• 摩尔折射率: 70.2319 cm^3
• 极化性: 26.119123 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -0.98
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6