N-(2-fluoroethyl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}sulfamoyl)benzamide

• ChemBase编号: 393103
• 分子式: C16H23FN2O5S
• 平均质量: 374.4276232
• 单一同位素质量: 374.13117107
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCC1(CO)CCOCC1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1(CO)CCOCC1
• InChI: InChI=1S/C16H23FN2O5S/c17-6-7-18-15(21)13-2-1-3-14(10-13)25(22,23)19-11-16(12-20)4-8-24-9-5-16/h1-3,10,19-20H,4-9,11-12H2,(H,18,21)
• InChIKey: JATPDAKXGYFOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}sulfamoyl)benzamide
• 别名: N-(2-fluoroethyl)-3-[({[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.8821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40274078
• LogD (pH = 7.4): -0.4039903
• Log P: -0.40272468
• 摩尔折射率: 91.1542 cm^3
• 极化性: 35.45856 Å^3
• 极化表面积: 104.73 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: -0.04
• LOG S: -3.21
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7