1-({5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)-1H-imidazole

• ChemBase ID: 438843
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H21N3O3/c1-25-16-5-2-4-15(12-16)18-6-3-10-23(18)20(24)19-8-7-17(26-19)13-22-11-9-21-14-22/h2,4-5,7-9,11-12,14,18H,3,6,10,13H2,1H3
• InChIKey: DSNPWEQWFHIKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 1-({5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)imidazole
• Synonyms: 1-[(5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-furyl)methyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5873557
• LogD (pH = 7.4): 2.0519407
• Log P: 2.1135316
• Molar Refractivity: 97.9493 cm^3
• Polarizability: 36.960377 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.1
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5