3-ethoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 353008
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1[nH]c(cc1CNC(=O)c1cc(c(cc1)OCC=C)OCC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(c(c1)OCC)OCC=C
• InChI: InChI=1S/C18H23N3O4/c1-4-8-25-16-7-6-13(9-17(16)24-5-2)18(22)19-11-14-10-15(12-23-3)21-20-14/h4,6-7,9-10H,1,5,8,11-12H2,2-3H3,(H,19,22)(H,20,21)
• InChIKey: FCLYZXFDVGEEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide

理论计算性质

Provided by Chembridge

• LOG S: -3.33
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 2
• Log P: 1.89

JChem

• 摩尔折射率: 96.0932 cm^3
• 极化性: 36.114235 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.778083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7261457
• LogD (pH = 7.4): 1.726166
• Log P: 1.7261842