N-butyl-2-[1-(2-fluoro-5-sulfamoylphenyl)-N-methylformamido]acetamide

• ChemBase编号: 768675
• 分子式: C14H20FN3O4S
• 平均质量: 345.3897032
• 单一同位素质量: 345.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)NCCCC)C)c(cc1)F)N
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C14H20FN3O4S/c1-3-4-7-17-13(19)9-18(2)14(20)11-8-10(23(16,21)22)5-6-12(11)15/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,19)(H2,16,21,22)
• InChIKey: QCLVZWJOHGAJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-(2-fluoro-5-sulfamoylphenyl)-N-methylformamido]acetamide
• IUPAC传统名: N-butyl-2-[1-(2-fluoro-5-sulfamoylphenyl)-N-methylformamido]acetamide
• 别名: 5-(aminosulfonyl)-N-[2-(butylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide (non-preferred name)

理论计算性质

JChem

• 极化性: 32.373768 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.54931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23855238
• LogD (pH = 7.4): 0.23586917
• Log P: 0.23858672
• 摩尔折射率: 83.9812 cm^3

Provided by Chembridge

• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.43