N-methyl-2-(2-oxoazepan-1-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 824274
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-21(19(25)15-22-11-4-2-3-9-18(22)24)14-16-7-5-8-17(13-16)23-12-6-10-20-23/h5-8,10,12-13H,2-4,9,11,14-15H2,1H3
• InChIKey: JMXWMTFVAVUCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxoazepan-1-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxoazepan-1-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1-azepanyl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.465948
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4618313
• LogD (pH = 7.4): 1.4618878
• Log P: 1.4618886
• 摩尔折射率: 97.0311 cm^3
• 极化性: 37.503456 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5