3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(2-methylphenyl)benzamide

• ChemBase编号: 438632
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c(C)cccc2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)Nc1ccccc1C
• InChI: InChI=1S/C19H22N2O4S/c1-14-6-3-4-9-17(14)21-18(22)15-7-5-8-16(10-15)26(23,24)20-11-19(2)12-25-13-19/h3-10,20H,11-13H2,1-2H3,(H,21,22)
• InChIKey: PEIOTFOEEWKISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(2-methylphenyl)benzamide
• IUPAC传统名: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-(2-methylphenyl)benzamide
• 别名: 3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)-N-(2-methylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.861261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6307075
• LogD (pH = 7.4): 2.6293964
• Log P: 2.6307242
• 摩尔折射率: 101.8689 cm^3
• 极化性: 39.15992 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.93
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5