N-[(2,5-dimethylphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 683052
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(NCc1cc(C)ccc1C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-13-3-4-14(2)16(11-13)12-22-18(23)9-10-21-19(24)15-5-7-17(20)8-6-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: POGJCIVOWHQNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-{3-[(2,5-dimethylbenzyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.499223
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0733092
• LogD (pH = 7.4): 3.0733094
• Log P: 3.0733094
• 摩尔折射率: 92.4474 cm^3
• 极化性: 34.51653 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: 3.46
• LOG S: -4.55
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6