N-cycloheptyl-3-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}propanamide

• ChemBase编号: 465106
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CC)CN(CCC(=O)NC1CCCCCC1)C
• Canonical SMILES: CCc1onc(n1)CN(CCC(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C16H28N4O2/c1-3-16-18-14(19-22-16)12-20(2)11-10-15(21)17-13-8-6-4-5-7-9-13/h13H,3-12H2,1-2H3,(H,17,21)
• InChIKey: OREMOWTUYWXGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}propanamide
• IUPAC传统名: N-cycloheptyl-3-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}propanamide
• 别名: N-cycloheptyl-3-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.1661215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.660314
• LogD (pH = 7.4): 2.308788
• Log P: 2.3283477
• 摩尔折射率: 86.9132 cm^3
• 极化性: 33.159744 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7