2-(2-phenylethyl)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

• ChemBase编号: 596833
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-18(15(2)20(3)19-14)25(22,23)21-11-12-24-17(13-21)10-9-16-7-5-4-6-8-16/h4-8,17H,9-13H2,1-3H3
• InChIKey: OAUWUVJEKZGYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
• IUPAC传统名: 2-(2-phenylethyl)-4-(trimethylpyrazol-4-ylsulfonyl)morpholine
• 别名: 2-(2-phenylethyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.084257
• LogD (pH = 7.4): 2.0843883
• Log P: 2.08439
• 摩尔折射率: 109.3672 cm^3
• 极化性: 38.256046 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4