N-[2-(1H-imidazol-4-yl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 703109
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O4S/c21-16(18-7-5-13-9-17-11-19-13)12-1-3-15(4-2-12)25(22,23)20-14-6-8-24-10-14/h1-4,9,11,14,20H,5-8,10H2,(H,17,19)(H,18,21)
• InChIKey: VPKHEPCTIWZKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.88126
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0861315
• LogD (pH = 7.4): -0.35031128
• Log P: -0.29701692
• 摩尔折射率: 92.4424 cm^3
• 极化性: 35.941605 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.71
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6