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

• ChemBase编号: 521544
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1CN(Cc1ccc(NC(=O)C)cc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H22N4O2/c1-3-13-25(14-17-9-11-19(12-10-17)22-16(2)26)15-20-23-21(24-27-20)18-7-5-4-6-8-18/h3-12H,1,13-15H2,2H3,(H,22,26)
• InChIKey: UBPVYKXIBZKGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]acetamide
• 别名: N-[4-({allyl[(3-phenyl-1,2,4-oxadiazol-5-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): 2.9432428
• LogD (pH = 7.4): 3.9761055
• Log P: 4.034144
• 摩尔折射率: 118.5932 cm^3
• 极化性: 40.680855 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8