N-(2-fluoro-5-methylphenyl)-N'-[2-(2-methoxyphenyl)ethyl]butanediamide

• ChemBase编号: 759960
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(NC(=O)CCC(=O)NCCc2c(OC)cccc2)c(ccc(c1)C)F
• Canonical SMILES: COc1ccccc1CCNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C20H23FN2O3/c1-14-7-8-16(21)17(13-14)23-20(25)10-9-19(24)22-12-11-15-5-3-4-6-18(15)26-2/h3-8,13H,9-12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: JLNJYZPATXWVEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.958264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9641385
• LogD (pH = 7.4): 2.9641273
• Log P: 2.9641387
• 摩尔折射率: 99.6216 cm^3
• 极化性: 37.331074 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8