5-cyclobutyl-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 856648
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(oc(nn1)C1CCC1)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-9(2)12-7-11(17-20-12)8-18(3)14-16-15-13(19-14)10-5-4-6-10/h7,9-10H,4-6,8H2,1-3H3
• InChIKey: NNBYLUZFTPETFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-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): 2.3519547
• LogD (pH = 7.4): 2.351956
• Log P: 2.351956
• 摩尔折射率: 77.0041 cm^3
• 极化性: 27.894716 Å^3
• 极化表面积: 68.19 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: 1.46
• LOG S: -3.48
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5