N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase ID: 623358
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCCc2ncc[nH]2)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H23N5O3/c1-3-16(23)22-13-11-12(6-7-14(13)25-2)21-17(24)20-8-4-5-15-18-9-10-19-15/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,19)(H,22,23)(H2,20,21,24)
• InChIKey: BHLBTSOYGKWVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• IUPAC Traditional name: N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• Synonyms: N-{5-[({[3-(1H-imidazol-2-yl)propyl]amino}carbonyl)amino]-2-methoxyphenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2323675
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.28458434
• LogD (pH = 7.4): 1.0332181
• Log P: 1.0865052
• Molar Refractivity: 96.7963 cm^3
• Polarizability: 35.707996 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.62
• LOG S: -2.25
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 8