N-[2-methoxy-5-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 319901
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C16H21N5O3/c1-4-15(22)21-12-7-11(5-6-14(12)24-3)20-16(23)17-8-13-10(2)18-9-19-13/h5-7,9H,4,8H2,1-3H3,(H,18,19)(H,21,22)(H2,17,20,23)
• InChIKey: CXTGDBFEHLBKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-[2-methoxy-5-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-{2-methoxy-5-[({[(5-methyl-1H-imidazol-4-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276178
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.11705727
• LogD (pH = 7.4): 0.67830336
• Log P: 0.768698
• Molar Refractivity: 92.6424 cm^3
• Polarizability: 33.7975 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.54
• LOG S: -2.08
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6