N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 648207
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-11(2)15-17-13(18-21-15)10-19(3)14(20)7-6-12-5-4-8-16-9-12/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: KAVJWFXMBVKACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8026549
• LogD (pH = 7.4): 1.8939693
• Log P: 1.895301
• 摩尔折射率: 79.8068 cm^3
• 极化性: 30.014652 Å^3
• 极化表面积: 72.12 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: 0.56
• LOG S: -0.48
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6