3-(cyclopropylsulfamoyl)-N-(oxan-4-yl)benzamide

• ChemBase编号: 352399
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S(=O)(=O)(NC1CC1)c1cc(C(=O)NC2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CC1)NC1CCOCC1
• InChI: InChI=1S/C15H20N2O4S/c18-15(16-12-6-8-21-9-7-12)11-2-1-3-14(10-11)22(19,20)17-13-4-5-13/h1-3,10,12-13,17H,4-9H2,(H,16,18)
• InChIKey: IFDOEFMQMSXASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-N-(oxan-4-yl)benzamide
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-N-(oxan-4-yl)benzamide
• 别名: 3-[(cyclopropylamino)sulfonyl]-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.873677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30400318
• LogD (pH = 7.4): 0.30272928
• Log P: 0.30401963
• 摩尔折射率: 82.7744 cm^3
• 极化性: 32.46464 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.03
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4