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

• ChemBase ID: 657808
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c(NCCCNC(=O)COc2cc(NC(=O)CC)ccc2)ccc(c1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-19(25)24-16-6-4-7-17(12-16)27-14-20(26)22-11-5-10-21-18-9-8-15(2)13-23-18/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: BYCMNMGFYXJRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7592
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6539292
• LogD (pH = 7.4): 1.7261904
• Log P: 1.8732028
• Molar Refractivity: 107.1606 cm^3
• Polarizability: 39.749237 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.73
• LOG S: -4.23
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 10