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

• ChemBase编号: 601509
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2n(ccn2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCc1nccn1C
• InChI: InChI=1S/C16H20N4O4S/c1-20-7-6-17-15(20)10-18-16(21)12-3-2-4-14(9-12)25(22,23)19-13-5-8-24-11-13/h2-4,6-7,9,13,19H,5,8,10-11H2,1H3,(H,18,21)
• InChIKey: NHQHKBVXXMFLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8705307
• LogD (pH = 7.4): -0.3378715
• Log P: -0.318659
• 摩尔折射率: 92.4889 cm^3
• 极化性: 35.863277 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.81
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5