N'-(1-fluoro-3-phenylpropan-2-yl)-N-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 730511
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(NC(=O)CCC(=O)NC(Cc2ccccc2)CF)c(ccc(c1)C)F
• Canonical SMILES: FCC(Cc1ccccc1)NC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C20H22F2N2O2/c1-14-7-8-17(22)18(11-14)24-20(26)10-9-19(25)23-16(13-21)12-15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3,(H,23,25)(H,24,26)
• InChIKey: OVFYSRSJVXLORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(1-fluoro-3-phenylpropan-2-yl)-N-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N'-(1-fluoro-3-phenylpropan-2-yl)-N-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-(1-benzyl-2-fluoroethyl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.955833
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3825667
• LogD (pH = 7.4): 3.3825555
• Log P: 3.382567
• 摩尔折射率: 97.4288 cm^3
• 极化性: 36.36496 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7