5-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 519824
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2cc(C(=O)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-26-17-7-6-14(12-15(17)19(24)25)13-22-8-10-23(11-9-22)20-21-16-4-2-3-5-18(16)27-20/h2-7,12H,8-11,13H2,1H3,(H,24,25)
• InChIKey: BIOYVJYXHQDANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2322712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51500094
• LogD (pH = 7.4): 0.17350692
• Log P: 0.5164069
• Molar Refractivity: 101.0071 cm^3
• Polarizability: 39.398647 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.81
• LOG S: -4.28
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5