(benzylsulfamoyl)({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine

• ChemBase编号: 344517
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(NCC1(c2cc(F)ccc2)CCOCC1)NCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H23FN2O3S/c20-18-8-4-7-17(13-18)19(9-11-25-12-10-19)15-22-26(23,24)21-14-16-5-2-1-3-6-16/h1-8,13,21-22H,9-12,14-15H2
• InChIKey: CKVPFEUVQZYUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine
• 别名: N-benzyl-N'-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.289673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2568088
• LogD (pH = 7.4): 2.2563193
• Log P: 2.256815
• 摩尔折射率: 99.2506 cm^3
• 极化性: 39.282097 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5