4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(2-phenylethyl)morpholine

• ChemBase编号: 475106
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C17H22N2O4S/c1-13-17(14(2)23-18-13)24(20,21)19-10-11-22-16(12-19)9-8-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
• InChIKey: CSYAQBQPNZBPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.021073
• LogD (pH = 7.4): 2.0210752
• Log P: 2.0210752
• 摩尔折射率: 91.9058 cm^3
• 极化性: 35.699192 Å^3
• 极化表面积: 72.64 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: 2.54
• LOG S: -3.26
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4