3-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}hexanoic acid

• ChemBase编号: 764905
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: c1(NC(=O)CCC(=O)NC(CC(=O)O)CCC)c(ccc(c1)C)F
• Canonical SMILES: CCCC(CC(=O)O)NC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H23FN2O4/c1-3-4-12(10-17(23)24)19-15(21)7-8-16(22)20-14-9-11(2)5-6-13(14)18/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: NKFHFGVRHOGBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}hexanoic acid
• IUPAC传统名: 3-{3-[(2-fluoro-5-methylphenyl)carbamoyl]propanamido}hexanoic acid
• 别名: 3-({4-[(2-fluoro-5-methylphenyl)amino]-4-oxobutanoyl}amino)hexanoic acid

理论计算性质

JChem

• Acid pKa: 4.2436614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92988306
• LogD (pH = 7.4): -0.7959526
• Log P: 2.2073379
• 摩尔折射率: 88.1186 cm^3
• 极化性: 33.18676 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 9