N-(2-fluoro-5-methylphenyl)-N'-[(1R)-1-(4-fluorophenyl)ethyl]butanediamide

• ChemBase编号: 588075
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: c1(NC(=O)CCC(=O)N[C@@H](c2ccc(cc2)F)C)c(ccc(c1)C)F
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)F)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H20F2N2O2/c1-12-3-8-16(21)17(11-12)23-19(25)10-9-18(24)22-13(2)14-4-6-15(20)7-5-14/h3-8,11,13H,9-10H2,1-2H3,(H,22,24)(H,23,25)/t13-/m1/s1
• InChIKey: GAVDIONPSYEUDY-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-[(1R)-1-(4-fluorophenyl)ethyl]butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-[(1R)-1-(4-fluorophenyl)ethyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[(1R)-1-(4-fluorophenyl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.955667
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3924255
• LogD (pH = 7.4): 3.3924143
• Log P: 3.3924258
• 摩尔折射率: 93.0386 cm^3
• 极化性: 34.503014 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.41
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6