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

• ChemBase ID: 457189
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)NCCCc1ncc[nH]1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCCc1ncc[nH]1)C
• InChI: InChI=1S/C16H20N4O3/c1-11-5-6-12(15(21)23-2)10-13(11)20-16(22)19-7-3-4-14-17-8-9-18-14/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,22)
• InChIKey: BZDMNCUYPJHCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.815761
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0209078
• LogD (pH = 7.4): 1.769546
• Log P: 1.8228285
• Molar Refractivity: 87.9097 cm^3
• Polarizability: 32.64812 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.07
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7