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

• ChemBase编号: 544846
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(onc(c1)C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCCc1nccn1C
• InChI: InChI=1S/C13H20N4O/c1-11-9-12(18-15-11)10-16(2)7-4-5-13-14-6-8-17(13)3/h6,8-9H,4-5,7,10H2,1-3H3
• InChIKey: XDQGUOAWIAHLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-[(3-methylisoxazol-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8970017
• LogD (pH = 7.4): -0.34757662
• Log P: 0.7590788
• 摩尔折射率: 71.7572 cm^3
• 极化性: 26.89886 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: 0.48
• LOG S: -0.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6