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

• ChemBase编号: 330440
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CN(C(=O)CCN1CCCCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CCCCCCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23(19(25)12-15-24-13-8-3-2-4-9-14-24)16-18-21-20(22-26-18)17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-16H2,1H3
• InChIKey: PLRSKCADQIHHTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29629126
• LogD (pH = 7.4): 0.7938064
• Log P: 3.2773547
• 摩尔折射率: 113.6985 cm^3
• 极化性: 39.816845 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: 3.42
• LOG S: -4.72
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6