2-[(3-{[(5-fluoro-2-methylphenyl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 791349
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: C(=O)(NCc1c(ccc(c1)F)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C17H17FN2O3/c1-11-5-6-14(18)7-13(11)9-20-17(23)12-3-2-4-15(8-12)19-10-16(21)22/h2-8,19H,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: MHPDDNRFIGTEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(5-fluoro-2-methylphenyl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(5-fluoro-2-methylphenyl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(5-fluoro-2-methylbenzyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3276825
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6744321
• LogD (pH = 7.4): -0.855662
• Log P: 1.6519189
• 摩尔折射率: 86.1817 cm^3
• 极化性: 31.401796 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.84
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6