N-ethyl-3-(2-methylpropanamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 451551
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)c1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cccc(c1)NC(=O)C(C)C)CC
• InChI: InChI=1S/C23H28N2O3/c1-5-14-28-21-13-8-7-10-19(21)16-25(6-2)23(27)18-11-9-12-20(15-18)24-22(26)17(3)4/h5,7-13,15,17H,1,6,14,16H2,2-4H3,(H,24,26)
• InChIKey: QHBKXCSJSXUNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-methylpropanamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-ethyl-3-(2-methylpropanamido)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}benzamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-3-(isobutyrylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.695995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4073305
• LogD (pH = 7.4): 4.40733
• Log P: 4.4073305
• 摩尔折射率: 113.9813 cm^3
• 极化性: 42.797443 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: 4.34
• LOG S: -5.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9