4-[3-(5-methylthiophen-2-yl)-5-(pyrrolidine-1-carbonyl)benzenesulfonyl]morpholine

• ChemBase编号: 705599
• 分子式: C20H24N2O4S2
• 平均质量: 420.54556
• 单一同位素质量: 420.11774926
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N2O4S2/c1-15-4-5-19(27-15)16-12-17(20(23)21-6-2-3-7-21)14-18(13-16)28(24,25)22-8-10-26-11-9-22/h4-5,12-14H,2-3,6-11H2,1H3
• InChIKey: AICGSQJIKKSPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methylthiophen-2-yl)-5-(pyrrolidine-1-carbonyl)benzenesulfonyl]morpholine
• IUPAC传统名: 4-[3-(5-methylthiophen-2-yl)-5-(pyrrolidine-1-carbonyl)benzenesulfonyl]morpholine
• 别名: 4-{[3-(5-methyl-2-thienyl)-5-(1-pyrrolidinylcarbonyl)phenyl]sulfonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5821524
• LogD (pH = 7.4): 2.5821524
• Log P: 2.5821524
• 摩尔折射率: 110.579 cm^3
• 极化性: 43.783413 Å^3
• 极化表面积: 66.92 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: 2.78
• LOG S: -4.14
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3