2-fluoro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 683735
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2c(=O)cccc2C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H18FN3O4S/c1-11-4-2-5-15(21)20(11)9-3-8-19-16(22)13-10-12(25(18,23)24)6-7-14(13)17/h2,4-7,10H,3,8-9H2,1H3,(H,19,22)(H2,18,23,24)
• InChIKey: URKOMFVHEGARMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12730616
• LogD (pH = 7.4): 0.124637425
• Log P: 0.12734036
• 摩尔折射率: 94.0649 cm^3
• 极化性: 34.80919 Å^3
• 极化表面积: 109.57 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.36
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6