N-methyl-2-(morpholin-4-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 529862
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nccc1)c1cc(CN(C(=O)CN2CCOCC2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CN1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c1-19(17(22)14-20-8-10-23-11-9-20)13-15-4-2-5-16(12-15)21-7-3-6-18-21/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: WNJHHCJPZPMLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(4-morpholinyl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47483453
• LogD (pH = 7.4): 0.8913466
• Log P: 0.9003535
• 摩尔折射率: 89.7371 cm^3
• 极化性: 34.8306 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.59
• LOG S: -2.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5