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

• ChemBase编号: 680536
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nnc(o1)CC)CN(Cc1ccc(NC(=O)C)cc1)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H22N4O2/c1-4-15-18-19-16(22-15)11-20(5-2)10-13-6-8-14(9-7-13)17-12(3)21/h6-9H,4-5,10-11H2,1-3H3,(H,17,21)
• InChIKey: FKKMTYFZEHAHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11519798
• LogD (pH = 7.4): 1.0323896
• Log P: 1.1118407
• 摩尔折射率: 88.1451 cm^3
• 极化性: 32.407932 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: 1.77
• LOG S: -2.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7