N-(4-hydroxybutan-2-yl)-4-{methyl[(methylcarbamoyl)methyl]sulfamoyl}benzamide

• ChemBase编号: 726631
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N(CC(=O)NC)C)c1ccc(C(=O)NC(CCO)C)cc1
• Canonical SMILES: OCCC(NC(=O)c1ccc(cc1)S(=O)(=O)N(CC(=O)NC)C)C
• InChI: InChI=1S/C15H23N3O5S/c1-11(8-9-19)17-15(21)12-4-6-13(7-5-12)24(22,23)18(3)10-14(20)16-2/h4-7,11,19H,8-10H2,1-3H3,(H,16,20)(H,17,21)
• InChIKey: RVGCEQPPAZICPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxybutan-2-yl)-4-{methyl[(methylcarbamoyl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(4-hydroxybutan-2-yl)-4-[methyl(methylcarbamoyl)methylsulfamoyl]benzamide
• 别名: N-(3-hydroxy-1-methylpropyl)-4-({methyl[2-(methylamino)-2-oxoethyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.918944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2179055
• LogD (pH = 7.4): -1.2179055
• Log P: -1.2179054
• 摩尔折射率: 90.3644 cm^3
• 极化性: 35.105175 Å^3
• 极化表面积: 115.81 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: 5
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 7