3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 726690
• 分子式: C19H24N2O4S2
• 平均质量: 408.53486
• 单一同位素质量: 408.11774926
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C)C)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: CC(NC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc(s1)C)C
• InChI: InChI=1S/C19H24N2O4S2/c1-13(2)20-19(22)16-10-15(18-5-4-14(3)26-18)11-17(12-16)27(23,24)21-6-8-25-9-7-21/h4-5,10-13H,6-9H2,1-3H3,(H,20,22)
• InChIKey: ZAFJIIKERGEXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• 别名: N-isopropyl-3-(5-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.143596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7260616
• LogD (pH = 7.4): 2.7260618
• Log P: 2.7260618
• 摩尔折射率: 107.3087 cm^3
• 极化性: 42.668312 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.45
• LOG S: -5.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3