N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 576682
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C13H18N4O/c1-10-7-12(18-15-10)8-17(11-3-4-11)9-13-14-5-6-16(13)2/h5-7,11H,3-4,8-9H2,1-2H3
• InChIKey: RNYDOWYOKRLDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.039905056
• LogD (pH = 7.4): 0.671302
• Log P: 0.6989694
• 摩尔折射率: 69.514 cm^3
• 极化性: 26.249926 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.53
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5