3-[(oxolan-3-yl)sulfamoyl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

• ChemBase编号: 582279
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCCn2ncnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCCn1cncn1
• InChI: InChI=1S/C16H21N5O4S/c22-16(18-6-2-7-21-12-17-11-19-21)13-3-1-4-15(9-13)26(23,24)20-14-5-8-25-10-14/h1,3-4,9,11-12,14,20H,2,5-8,10H2,(H,18,22)
• InChIKey: MZXKQJVHQWNLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-yl)sulfamoyl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-[(oxolan-3-yl)sulfamoyl]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
• 别名: 3-[(tetrahydrofuran-3-ylamino)sulfonyl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.61874527
• LogD (pH = 7.4): -0.61979866
• Log P: -0.6184836
• 摩尔折射率: 107.7297 cm^3
• 极化性: 36.926918 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.62
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7