3-(azocan-1-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropanamide

• ChemBase编号: 396919
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(noc1CN(C(=O)CCN1CCCCCCC1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-20(13-15-18-17(19-23-15)14-7-8-14)16(22)9-12-21-10-5-3-2-4-6-11-21/h14H,2-13H2,1H3
• InChIKey: AHVZJHKPQQONIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4248469
• LogD (pH = 7.4): -0.33699372
• Log P: 2.1492121
• 摩尔折射率: 90.311 cm^3
• 极化性: 34.27434 Å^3
• 极化表面积: 62.47 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: 2.03
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6