3-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)sulfamoyl)-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 509610
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N(CC1(CO)CCC1)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: OCC1(CCC1)CN(S(=O)(=O)c1cccc(c1)C(=O)NCC1CCOC1)C
• InChI: InChI=1S/C19H28N2O5S/c1-21(13-19(14-22)7-3-8-19)27(24,25)17-5-2-4-16(10-17)18(23)20-11-15-6-9-26-12-15/h2,4-5,10,15,22H,3,6-9,11-14H2,1H3,(H,20,23)
• InChIKey: QJMKMCVKNVPCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)sulfamoyl)-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)sulfamoyl)-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-{[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]sulfonyl}-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.971369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4420954
• LogD (pH = 7.4): 0.44209552
• Log P: 0.4420956
• 摩尔折射率: 103.2939 cm^3
• 极化性: 40.448288 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.77
• LOG S: -2.75
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7