N-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 654786
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCCc2cnccc2)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-3-18(24)23-16-12-15(8-9-17(16)26-2)22-19(25)21-11-5-7-14-6-4-10-20-13-14/h4,6,8-10,12-13H,3,5,7,11H2,1-2H3,(H,23,24)(H2,21,22,25)
• InChIKey: FBQFQYJYMWFANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-[2-methoxy-5-({[3-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-[2-methoxy-5-({[(3-pyridin-3-ylpropyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.318802
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0292366
• LogD (pH = 7.4): 2.120356
• Log P: 2.1216922
• Molar Refractivity: 102.2592 cm^3
• Polarizability: 37.96848 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -2.04
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 8