N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 817591
• 分子式: C22H24N4O4S2
• 平均质量: 472.58036
• 单一同位素质量: 472.12389727
• SMILES: S(=O)(=O)(c1cc(c2sc(cc2)C)cc(C(=O)NCc2ncc(nc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C22H24N4O4S2/c1-15-12-24-19(13-23-15)14-25-22(27)18-9-17(21-4-3-16(2)31-21)10-20(11-18)32(28,29)26-5-7-30-8-6-26/h3-4,9-13H,5-8,14H2,1-2H3,(H,25,27)
• InChIKey: PTXFSAUKVDFKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.831801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.454634
• LogD (pH = 7.4): 1.4546489
• Log P: 1.4546492
• 摩尔折射率: 122.5094 cm^3
• 极化性: 48.564 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.87
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5