1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 690407
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: n1(c(ncc1)C(C)C)C[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CC(c1nccn1C[C@H]1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C16H20N2O/c1-12(2)16-17-9-10-18(16)11-14-8-7-13-5-3-4-6-15(13)19-14/h3-6,9-10,12,14H,7-8,11H2,1-2H3/t14-/m1/s1
• InChIKey: UZQYAVDBNUKGNQ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-isopropylimidazole
• Synonyms: 1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-isopropyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6657073
• LogD (pH = 7.4): 3.4804993
• Log P: 3.6333125
• Molar Refractivity: 75.6846 cm^3
• Polarizability: 29.343147 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -3.77
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3