N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 578535
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21N3O2/c1-13(2)12-22-16-6-4-5-15(9-16)17(21)20(3)8-7-14-10-18-19-11-14/h4-6,9-11H,1,7-8,12H2,2-3H3,(H,18,19)
• InChIKey: AMUMKRBIDOEMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4053555
• LogD (pH = 7.4): 2.4054945
• Log P: 2.4054964
• 摩尔折射率: 87.8927 cm^3
• 极化性: 32.88416 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.06
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7