N-(3-carbamoyl-4-methoxyphenyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 773298
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C(=O)(N1C(C=CC1)C(C)C)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)13-5-4-8-19(13)16(21)18-11-6-7-14(22-3)12(9-11)15(17)20/h4-7,9-10,13H,8H2,1-3H3,(H2,17,20)(H,18,21)
• InChIKey: OZWLTRQFCYLCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoyl-4-methoxyphenyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: N-(3-carbamoyl-4-methoxyphenyl)-2-isopropyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)-4-methoxyphenyl]-2-isopropyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6774926
• LogD (pH = 7.4): 1.677493
• Log P: 1.6774927
• Molar Refractivity: 86.6967 cm^3
• Polarizability: 31.792086 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -2.67
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4