N-(2-fluoro-5-methylphenyl)-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 856174
• 分子式: C18H20FN3O3S
• 平均质量: 377.4331032
• 单一同位素质量: 377.12094074
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)Nc2c(ccc(c2)C)F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)F
• InChI: InChI=1S/C18H20FN3O3S/c1-12-5-6-16(19)17(9-12)21-18(23)13-3-2-4-15(10-13)26(24,25)22-14-7-8-20-11-14/h2-6,9-10,14,20,22H,7-8,11H2,1H3,(H,21,23)/t14-/m1/s1
• InChIKey: KWVQFVISEPUSNC-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.122888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.067977
• LogD (pH = 7.4): -0.17961115
• Log P: 1.6194111
• 摩尔折射率: 99.1947 cm^3
• 极化性: 37.842903 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.67
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4