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

• ChemBase编号: 741537
• 分子式: C20H24N2O4S3
• 平均质量: 452.61056
• 单一同位素质量: 452.08982026
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCSCC2)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H24N2O4S3/c1-15-2-3-19(28-15)16-12-17(20(23)21-6-10-27-11-7-21)14-18(13-16)29(24,25)22-4-8-26-9-5-22/h2-3,12-14H,4-11H2,1H3
• InChIKey: PRWVVQPVKYDMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5375135
• LogD (pH = 7.4): 2.5375137
• Log P: 2.5375137
• 摩尔折射率: 118.3981 cm^3
• 极化性: 46.849823 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: 3.04
• LOG S: -4.15
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3