methyl 3-methyl-4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 671075
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C16H20N4O3/c1-11-9-12(15(21)23-4)5-6-13(11)18-16(22)20(3)10-14-17-7-8-19(14)2/h5-9H,10H2,1-4H3,(H,18,22)
• InChIKey: ZPJHZFLNBOVXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 3-methyl-4-({methyl[(1-methylimidazol-2-yl)methyl]carbamoyl}amino)benzoate
• Synonyms: methyl 3-methyl-4-[({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1962278
• LogD (pH = 7.4): 1.726866
• Log P: 1.7445067
• Molar Refractivity: 88.2487 cm^3
• Polarizability: 32.568275 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.35
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5