4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one

• ChemBase ID: 741100
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: CCc1ccc2c(c1)c(CN(C1CC1)Cc1nccn1C)cc(=O)o2
• InChI: InChI=1S/C20H23N3O2/c1-3-14-4-7-18-17(10-14)15(11-20(24)25-18)12-23(16-5-6-16)13-19-21-8-9-22(19)2/h4,7-11,16H,3,5-6,12-13H2,1-2H3
• InChIKey: ITTJQCHTHDZMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-6-ethylchromen-2-one
• Synonyms: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0367844
• LogD (pH = 7.4): 2.8009915
• Log P: 2.8371298
• Molar Refractivity: 97.9766 cm^3
• Polarizability: 37.473957 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.57
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 6