2-(4-phenylmethanesulfonylmorpholin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 531801
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1C(CC(=O)NCCn2nccc2)COCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1COCCN1S(=O)(=O)Cc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C18H24N4O4S/c23-18(19-8-10-21-9-4-7-20-21)13-17-14-26-12-11-22(17)27(24,25)15-16-5-2-1-3-6-16/h1-7,9,17H,8,10-15H2,(H,19,23)
• InChIKey: PNTFLRJIOSCFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylmethanesulfonylmorpholin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-phenylmethanesulfonylmorpholin-3-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[4-(benzylsulfonyl)-3-morpholinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.145686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008790645
• LogD (pH = 7.4): -0.008659681
• Log P: -0.008658004
• 摩尔折射率: 111.8367 cm^3
• 极化性: 39.84118 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.58
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7