N-(2-hydroxybutyl)-4-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 389795
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1ccc(C(=O)NCC(O)CC)cc1
• Canonical SMILES: CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ccon1)C)O
• InChI: InChI=1S/C16H21N3O5S/c1-3-14(20)10-17-16(21)12-4-6-15(7-5-12)25(22,23)19(2)11-13-8-9-24-18-13/h4-9,14,20H,3,10-11H2,1-2H3,(H,17,21)
• InChIKey: PZQKEFTZMDMFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-4-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(2-hydroxybutyl)-4-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(2-hydroxybutyl)-4-{[(3-isoxazolylmethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.904037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5204307
• LogD (pH = 7.4): 0.52043074
• Log P: 0.52043086
• 摩尔折射率: 92.7519 cm^3
• 极化性: 35.792496 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 7