N-[(3,4-dimethoxyphenyl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 596268
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(NC(=O)CCC(=O)NCc2cc(c(cc2)OC)OC)c(ccc(c1)C)F
• Canonical SMILES: COc1cc(CNC(=O)CCC(=O)Nc2cc(C)ccc2F)ccc1OC
• InChI: InChI=1S/C20H23FN2O4/c1-13-4-6-15(21)16(10-13)23-20(25)9-8-19(24)22-12-14-5-7-17(26-2)18(11-14)27-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: WDFAYTCJCROHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-(3,4-dimethoxybenzyl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.957757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.517806
• LogD (pH = 7.4): 2.5177948
• Log P: 2.5178063
• 摩尔折射率: 101.3298 cm^3
• 极化性: 38.034546 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8