3-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 850011
• 分子式: C17H21FN4O4S
• 平均质量: 396.4364432
• 单一同位素质量: 396.12675439
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNS(=O)(=O)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H21FN4O4S/c1-12-10-13(2)22(17(24)21-12)9-8-20-27(25,26)15-5-3-4-14(11-15)16(23)19-7-6-18/h3-5,10-11,20H,6-9H2,1-2H3,(H,19,23)
• InChIKey: ZXRMBOGDWOPVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}sulfonyl)-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.880005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.057864945
• LogD (pH = 7.4): -0.059120465
• Log P: -0.057848733
• 摩尔折射率: 99.99 cm^3
• 极化性: 37.66371 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.43
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 7