3-phenyl-5-(thiomorpholine-4-sulfonyl)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide

• ChemBase编号: 361400
• 分子式: C21H23N5O3S2
• 平均质量: 457.56902
• 单一同位素质量: 457.12423162
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2ncnc2)cc(c1)c1ccccc1)N1CCSCC1
• Canonical SMILES: O=C(c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccccc1)NCCn1ncnc1
• InChI: InChI=1S/C21H23N5O3S2/c27-21(23-6-7-25-16-22-15-24-25)19-12-18(17-4-2-1-3-5-17)13-20(14-19)31(28,29)26-8-10-30-11-9-26/h1-5,12-16H,6-11H2,(H,23,27)
• InChIKey: HVNPCTUICBHZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(thiomorpholine-4-sulfonyl)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-phenyl-5-(thiomorpholine-4-sulfonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
• 别名: 5-(4-thiomorpholinylsulfonyl)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.113264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6521511
• LogD (pH = 7.4): 1.6523874
• Log P: 1.6523905
• 摩尔折射率: 134.6472 cm^3
• 极化性: 48.285572 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.31
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6