2-[(3-{[(2-fluorophenyl)methyl](propyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 779650
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN2O3/c1-2-10-22(13-15-6-3-4-9-17(15)20)19(25)14-7-5-8-16(11-14)21-12-18(23)24/h3-9,11,21H,2,10,12-13H2,1H3,(H,23,24)
• InChIKey: SZHUEODTPKSAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(2-fluorophenyl)methyl](propyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(2-fluorophenyl)methyl](propyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(2-fluorobenzyl)(propyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3287559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1855348
• LogD (pH = 7.4): -0.30463135
• Log P: 2.2466462
• 摩尔折射率: 95.3098 cm^3
• 极化性: 35.139786 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.51
• LOG S: -4.71
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8