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

• ChemBase编号: 581064
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCc2n(ccn2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccon1)NCc1nccn1C
• InChI: InChI=1S/C16H17N5O4S/c1-21-7-6-17-15(21)11-18-16(22)12-3-2-4-14(9-12)26(23,24)19-10-13-5-8-25-20-13/h2-9,19H,10-11H2,1H3,(H,18,22)
• InChIKey: ICZHYQVEDQJNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.863997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60126686
• LogD (pH = 7.4): -0.06861323
• Log P: -0.04939497
• 摩尔折射率: 94.4112 cm^3
• 极化性: 35.98592 Å^3
• 极化表面积: 119.12 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: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.78
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6