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

• ChemBase编号: 664989
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nccc1)c1c(CN(C(=O)CC2NCCOC2)C)cccc1
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)CC1COCCN1
• InChI: InChI=1S/C17H22N4O2/c1-20(17(22)11-15-13-23-10-8-18-15)12-14-5-2-3-6-16(14)21-9-4-7-19-21/h2-7,9,15,18H,8,10-13H2,1H3
• InChIKey: XXJVZQOODCSYBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4745996
• LogD (pH = 7.4): 0.24196994
• Log P: 0.8140853
• 摩尔折射率: 88.812 cm^3
• 极化性: 34.831646 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5