4-[5-(4-methanesulfonylphenyl)furan-2-carbonyl]morpholine

• ChemBase编号: 550522
• 分子式: C16H17NO5S
• 平均质量: 335.37488
• 单一同位素质量: 335.08274365
• SMILES: c1(oc(cc1)c1ccc(S(=O)(=O)C)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccc(cc1)S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C16H17NO5S/c1-23(19,20)13-4-2-12(3-5-13)14-6-7-15(22-14)16(18)17-8-10-21-11-9-17/h2-7H,8-11H2,1H3
• InChIKey: MGTANEDLSLURHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methanesulfonylphenyl)furan-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(4-methanesulfonylphenyl)furan-2-carbonyl]morpholine
• 别名: 4-{5-[4-(methylsulfonyl)phenyl]-2-furoyl}morpholine

理论计算性质

JChem

• Acid pKa: 19.682438
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52051944
• LogD (pH = 7.4): 0.52051944
• Log P: 0.52051944
• 摩尔折射率: 85.4125 cm^3
• 极化性: 34.321068 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.59
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3