4-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 646231
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C2N(Cc3ccc(S(=O)(=O)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H22N2O3S/c1-12-17(13(2)22-18-12)16-5-4-10-19(16)11-14-6-8-15(9-7-14)23(3,20)21/h6-9,16H,4-5,10-11H2,1-3H3
• InChIKey: DEDLJZAUHFWNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 3,5-dimethyl-4-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-2-yl}isoxazole

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8503208
• LogD (pH = 7.4): 1.6130487
• Log P: 1.6404656
• 摩尔折射率: 91.6113 cm^3
• 极化性: 35.415787 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.61
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4