2-fluoro-N-[3-(morpholin-4-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 536420
• 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)NCCCN2CCOCC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCCN1CCOCC1
• InChI: InChI=1S/C14H20FN3O4S/c15-13-3-2-11(23(16,20)21)10-12(13)14(19)17-4-1-5-18-6-8-22-9-7-18/h2-3,10H,1,4-9H2,(H,17,19)(H2,16,20,21)
• InChIKey: OWVBTLXGDDARQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-(morpholin-4-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-(morpholin-4-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.552642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7614254
• LogD (pH = 7.4): -0.4666357
• Log P: -0.34360132
• 摩尔折射率: 84.3664 cm^3
• 极化性: 32.63605 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.61
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6