N-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 569133
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c([nH]cc1C)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-16(22)20-13-6-5-7-14(8-13)24-11-17(23)21(3)10-15-18-9-12(2)19-15/h5-9H,4,10-11H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: UHYCTZJZQBTSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[3-(2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05428922
• LogD (pH = 7.4): 0.66353863
• Log P: 0.6827533
• Molar Refractivity: 91.1972 cm^3
• Polarizability: 34.495663 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.26
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7