N-[4-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amino}methyl)phenyl]acetamide

• ChemBase编号: 656831
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(noc1C)CN(Cc1ccc(NC(=O)C)cc1)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)20(10-16-18-13(4)22-19-16)9-14-5-7-15(8-6-14)17-12(3)21/h5-8,11H,9-10H2,1-4H3,(H,17,21)
• InChIKey: QPOAREFLWWHEDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4318042
• LogD (pH = 7.4): 2.1929545
• Log P: 2.220235
• 摩尔折射率: 87.8112 cm^3
• 极化性: 32.408276 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.22
• LOG S: -2.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6