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

• ChemBase编号: 751291
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)Nc2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccc(cc1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C18H20N2O4S/c1-13-3-2-4-15(11-13)19-18(21)14-5-7-17(8-6-14)25(22,23)20-16-9-10-24-12-16/h2-8,11,16,20H,9-10,12H2,1H3,(H,19,21)
• InChIKey: XLMPHLPVHXBEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(3-methylphenyl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-(3-methylphenyl)-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.59

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.778034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.309465
• LogD (pH = 7.4): 2.3078775
• Log P: 2.3094852
• 摩尔折射率: 97.2974 cm^3
• 极化性: 37.32354 Å^3
• 极化表面积: 84.5 Å^2