N-(5-{[benzyl(4-hydroxybutyl)carbamoyl]amino}-2-fluorophenyl)acetamide

• ChemBase编号: 788127
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)N(Cc1ccccc1)CCCCO
• Canonical SMILES: OCCCCN(C(=O)Nc1ccc(c(c1)NC(=O)C)F)Cc1ccccc1
• InChI: InChI=1S/C20H24FN3O3/c1-15(26)22-19-13-17(9-10-18(19)21)23-20(27)24(11-5-6-12-25)14-16-7-3-2-4-8-16/h2-4,7-10,13,25H,5-6,11-12,14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: DMTANPMXSDDLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[benzyl(4-hydroxybutyl)carbamoyl]amino}-2-fluorophenyl)acetamide
• IUPAC传统名: N-(5-{[benzyl(4-hydroxybutyl)carbamoyl]amino}-2-fluorophenyl)acetamide
• 别名: N-[5-({[benzyl(4-hydroxybutyl)amino]carbonyl}amino)-2-fluorophenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.914531
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3168685
• LogD (pH = 7.4): 2.316856
• Log P: 2.3168685
• 摩尔折射率: 104.8854 cm^3
• 极化性: 38.485043 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8