N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 820130
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(oc(nn1)CCC)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C13H18N4O2/c1-3-4-12-14-15-13(18-12)17(2)8-10-7-11(19-16-10)9-5-6-9/h7,9H,3-6,8H2,1-2H3
• InChIKey: UCMOWKLFUCCXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8089684
• LogD (pH = 7.4): 1.8089697
• Log P: 1.8089697
• 摩尔折射率: 72.4296 cm^3
• 极化性: 26.066084 Å^3
• 极化表面积: 68.19 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: 1.31
• LOG S: -2.23
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6