N'-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 532427
• 分子式: C20H22FN3O3S
• 平均质量: 403.4703832
• 单一同位素质量: 403.1365908
• SMILES: N(C(=O)CCNC(=O)CCC(=O)Nc1c(SC)cccc1)c1c(F)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3S/c1-28-17-9-5-4-8-16(17)24-19(26)11-10-18(25)22-13-12-20(27)23-15-7-3-2-6-14(15)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: QSMQLSLMEOPHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N'-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.911182
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.372769
• LogD (pH = 7.4): 2.3727567
• Log P: 2.3727694
• 摩尔折射率: 110.5698 cm^3
• 极化性: 40.999355 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.21
• LOG S: -4.03
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9