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

• ChemBase ID: 833780
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-4-5-13(17(23)25-3)10-15(12)20-18(24)22(14-6-7-14)11-16-19-8-9-21(16)2/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,20,24)
• InChIKey: HVUQWMHRPMECFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1011715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6620822
• LogD (pH = 7.4): 2.1924524
• Log P: 2.2100713
• Molar Refractivity: 95.4599 cm^3
• Polarizability: 35.518593 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.35
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6