2-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 763021
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CC2)CCCOC)c(cc1)F)N
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H24FN3O4S/c1-24-8-2-6-20-7-5-12(11-20)10-19-16(21)14-9-13(25(18,22)23)3-4-15(14)17/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: QHBDZYSIUUUOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.780012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.455722
• LogD (pH = 7.4): -2.079417
• Log P: -0.7268094
• 摩尔折射率: 93.8856 cm^3
• 极化性: 36.282284 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 8