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

• ChemBase编号: 349075
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(noc1CN(Cc1n(ccn1)C)C)C1CC1
• Canonical SMILES: CN(Cc1nccn1C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C12H17N5O/c1-16(7-10-13-5-6-17(10)2)8-11-14-12(15-18-11)9-3-4-9/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: FPGJNKVTMUUMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1-methyl-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): 0.4940706
• LogD (pH = 7.4): 1.0717814
• Log P: 1.0910877
• 摩尔折射率: 68.3585 cm^3
• 极化性: 25.400663 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.01
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5