N-ethyl-2-(phenylformamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 388898
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)CNC(=O)c1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)CNC(=O)c1ccccc1)CC
• InChI: InChI=1S/C21H24N2O3/c1-3-14-26-19-13-9-8-12-18(19)16-23(4-2)20(24)15-22-21(25)17-10-6-5-7-11-17/h3,5-13H,1,4,14-16H2,2H3,(H,22,25)
• InChIKey: FUXAAVDKDLHGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(phenylformamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(phenylformamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-{2-[[2-(allyloxy)benzyl](ethyl)amino]-2-oxoethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.949789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8208146
• LogD (pH = 7.4): 2.8208146
• Log P: 2.8208146
• 摩尔折射率: 102.7204 cm^3
• 极化性: 39.125668 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9