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

• ChemBase编号: 841545
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(ccn2)C)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOC1)NCc1nccn1C
• InChI: InChI=1S/C17H22N4O4S/c1-21-7-6-18-16(21)11-19-17(22)14-3-2-4-15(9-14)26(23,24)20-10-13-5-8-25-12-13/h2-4,6-7,9,13,20H,5,8,10-12H2,1H3,(H,19,22)
• InChIKey: HGGPJXNVXMPIMA-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-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.882609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75298154
• LogD (pH = 7.4): -0.22027346
• Log P: -0.20111047
• 摩尔折射率: 97.4725 cm^3
• 极化性: 37.692436 Å^3
• 极化表面积: 102.32 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: 2
• Log P: -0.19
• LOG S: -3.11
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6