2-[(3-{[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 696528
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CC#C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: C#CCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N2O4/c1-3-11-22(14-15-7-9-18(26-2)10-8-15)20(25)16-5-4-6-17(12-16)21-13-19(23)24/h1,4-10,12,21H,11,13-14H2,2H3,(H,23,24)
• InChIKey: QPUROOMVULATNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[(4-methoxyphenyl)methyl](prop-2-yn-1-yl)carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(3-{[(4-methoxybenzyl)(prop-2-yn-1-yl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3869557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.316542
• LogD (pH = 7.4): -1.2162364
• Log P: 1.3425393
• Molar Refractivity: 99.8642 cm^3
• Polarizability: 36.884666 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.18
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9