2-fluoro-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 454095
• 分子式: C18H19FN4O3S
• 平均质量: 390.4318632
• 单一同位素质量: 390.11618971
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCc2nc3c([nH]2)cccc3C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19FN4O3S/c1-11-4-3-5-15-17(11)22-16(21-15)8-9-23(2)18(24)13-10-12(27(20,25)26)6-7-14(13)19/h3-7,10H,8-9H2,1-2H3,(H,21,22)(H2,20,25,26)
• InChIKey: LEYDPOYSBNWJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.549301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4729154
• LogD (pH = 7.4): 1.8435363
• Log P: 1.8543029
• 摩尔折射率: 99.8948 cm^3
• 极化性: 39.324417 Å^3
• 极化表面积: 109.15 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.8
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5