N-methyl-3-[(oxolan-3-yl)sulfamoyl]-N-(thian-4-yl)benzamide

• ChemBase编号: 591781
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N(C2CCSCC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)C1CCSCC1
• InChI: InChI=1S/C17H24N2O4S2/c1-19(15-6-9-24-10-7-15)17(20)13-3-2-4-16(11-13)25(21,22)18-14-5-8-23-12-14/h2-4,11,14-15,18H,5-10,12H2,1H3
• InChIKey: MGAVCYDWPSJPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(oxolan-3-yl)sulfamoyl]-N-(thian-4-yl)benzamide
• IUPAC传统名: N-methyl-3-[(oxolan-3-yl)sulfamoyl]-N-(thian-4-yl)benzamide
• 别名: N-methyl-3-[(tetrahydrofuran-3-ylamino)sulfonyl]-N-(tetrahydro-2H-thiopyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.863827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8548149
• LogD (pH = 7.4): 0.85351175
• Log P: 0.8548317
• 摩尔折射率: 100.0476 cm^3
• 极化性: 39.193695 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4