N-{3-[({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)amino]-4-fluorophenyl}acetamide

• ChemBase编号: 671129
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1F)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C17H24FN3O3/c1-3-24-11-17(7-4-8-17)10-19-16(23)21-15-9-13(20-12(2)22)5-6-14(15)18/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: BYQPGNSHHUUTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)amino]-4-fluorophenyl}acetamide
• IUPAC传统名: N-{3-[({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)amino]-4-fluorophenyl}acetamide
• 别名: N-(3-{[({[1-(ethoxymethyl)cyclobutyl]methyl}amino)carbonyl]amino}-4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.409537
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8038086
• LogD (pH = 7.4): 1.8037688
• Log P: 1.8038092
• 摩尔折射率: 91.7894 cm^3
• 极化性: 33.80567 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.62
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7