2-(5-{[3-(4-methoxyphenyl)propyl]carbamoyl}pyridin-2-yl)benzoic acid

• ChemBase ID: 681033
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C23H22N2O4/c1-29-18-11-8-16(9-12-18)5-4-14-24-22(26)17-10-13-21(25-15-17)19-6-2-3-7-20(19)23(27)28/h2-3,6-13,15H,4-5,14H2,1H3,(H,24,26)(H,27,28)
• InChIKey: MIIAGLCTTSWLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[3-(4-methoxyphenyl)propyl]carbamoyl}pyridin-2-yl)benzoic acid
• IUPAC Traditional name: 2-(5-{[3-(4-methoxyphenyl)propyl]carbamoyl}pyridin-2-yl)benzoic acid
• Synonyms: 2-[5-({[3-(4-methoxyphenyl)propyl]amino}carbonyl)pyridin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4592395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7321794
• LogD (pH = 7.4): 0.41757065
• Log P: 3.5887647
• Molar Refractivity: 110.3284 cm^3
• Polarizability: 43.177338 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -4.91
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8