N-cyclohexyl-3-[(2-fluoro-5-sulfamoylphenyl)formamido]propanamide

• ChemBase编号: 580431
• 分子式: C16H22FN3O4S
• 平均质量: 371.4269832
• 单一同位素质量: 371.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCC(=O)NC2CCCCC2)c(cc1)F)N
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H22FN3O4S/c17-14-7-6-12(25(18,23)24)10-13(14)16(22)19-9-8-15(21)20-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,22)(H,20,21)(H2,18,23,24)
• InChIKey: ZENYQMKUVWQZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(2-fluoro-5-sulfamoylphenyl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(2-fluoro-5-sulfamoylphenyl)formamido]propanamide
• 别名: 5-(aminosulfonyl)-N-[3-(cyclohexylamino)-3-oxopropyl]-2-fluorobenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.551619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.72726065
• LogD (pH = 7.4): 0.7245917
• Log P: 0.7272949
• 摩尔折射率: 90.9245 cm^3
• 极化性: 35.310627 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.45
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6