N-methyl-3-(2-oxoazepan-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 728403
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(ncc(c1)CN(C(=O)CCN1C(=O)CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CCCCCC1=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22(19(25)11-13-23-12-7-3-6-10-20(23)26)15-17-14-21-24(16-17)18-8-4-2-5-9-18/h2,4-5,8-9,14,16H,3,6-7,10-13,15H2,1H3
• InChIKey: VKAWDLJHCWWQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxoazepan-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxoazepan-1-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-(2-oxo-1-azepanyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6988698
• LogD (pH = 7.4): 1.6989009
• Log P: 1.6989013
• 摩尔折射率: 101.7305 cm^3
• 极化性: 39.345383 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6