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

• ChemBase编号: 445838
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(oc(nn1)CC)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C14H15N5O2/c1-3-13-16-17-14(20-13)19(2)9-10-8-12(18-21-10)11-6-4-5-7-15-11/h4-8H,3,9H2,1-2H3
• InChIKey: UNPRYEIQQKDNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-methyl-N-[(3-pyridin-2-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): 1.7808442
• LogD (pH = 7.4): 1.7808532
• Log P: 1.7808532
• 摩尔折射率: 78.1205 cm^3
• 极化性: 29.515385 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: -0.02
• LOG S: -2.11
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5