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

• ChemBase编号: 625948
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(oc(nn1)C1CCC1)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1nnc(o1)C1CCC1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H17N5O2/c1-21(16-19-18-15(22-16)12-3-2-4-12)10-13-9-14(20-23-13)11-5-7-17-8-6-11/h5-9,12H,2-4,10H2,1H3
• InChIKey: FHBZCADJCQZLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9140381
• LogD (pH = 7.4): 1.9187711
• Log P: 1.918832
• 摩尔折射率: 85.8658 cm^3
• 极化性: 32.458576 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.98
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5