N-(2,2-difluoroethyl)-4-({[1-(methoxymethyl)cyclopropyl]methyl}sulfamoyl)benzamide

• ChemBase编号: 364753
• 分子式: C15H20F2N2O4S
• 平均质量: 362.3921064
• 单一同位素质量: 362.11118457
• SMILES: S(=O)(=O)(NCC1(CC1)COC)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: COCC1(CC1)CNS(=O)(=O)c1ccc(cc1)C(=O)NCC(F)F
• InChI: InChI=1S/C15H20F2N2O4S/c1-23-10-15(6-7-15)9-19-24(21,22)12-4-2-11(3-5-12)14(20)18-8-13(16)17/h2-5,13,19H,6-10H2,1H3,(H,18,20)
• InChIKey: PFQDSQUEITVOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-({[1-(methoxymethyl)cyclopropyl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-({[1-(methoxymethyl)cyclopropyl]methyl}sulfamoyl)benzamide
• 别名: N-(2,2-difluoroethyl)-4-[({[1-(methoxymethyl)cyclopropyl]methyl}amino)sulfonyl]benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.67
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.8645227
• LogD (pH = 7.4): 0.86331105
• Log P: 0.86453825
• 摩尔折射率: 84.5141 cm^3
• 极化性: 32.780655 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.895526
• 质子受体: 4