N-(5-fluoropyridin-3-yl)-3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 390989
• 分子式: C17H18FN3O4S
• 平均质量: 379.4059232
• 单一同位素质量: 379.10020529
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)Nc2cc(F)cnc2)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)Nc1cncc(c1)F
• InChI: InChI=1S/C17H18FN3O4S/c1-25-15-5-6-21(11-15)26(23,24)16-4-2-3-12(7-16)17(22)20-14-8-13(18)9-19-10-14/h2-4,7-10,15H,5-6,11H2,1H3,(H,20,22)
• InChIKey: LSHRTVRQNVEVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoropyridin-3-yl)-3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(5-fluoropyridin-3-yl)-3-(3-methoxypyrrolidin-1-ylsulfonyl)benzamide
• 别名: N-(5-fluoropyridin-3-yl)-3-[(3-methoxypyrrolidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.526005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9446706
• LogD (pH = 7.4): 0.94473726
• Log P: 0.9447694
• 摩尔折射率: 95.2124 cm^3
• 极化性: 36.26819 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4