N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 787232
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N(Cc2nc(no2)C)C)ccc1
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)C
• InChI: InChI=1S/C16H20N4O5S/c1-11-17-15(25-18-11)9-20(2)16(21)12-4-3-5-14(8-12)26(22,23)19-13-6-7-24-10-13/h3-5,8,13,19H,6-7,9-10H2,1-2H3
• InChIKey: XPASOHDUIALNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.863484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19383173
• LogD (pH = 7.4): 0.19248636
• Log P: 0.19384898
• 摩尔折射率: 94.7746 cm^3
• 极化性: 36.08182 Å^3
• 极化表面积: 114.63 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: -0.94
• LOG S: -2.48
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5