N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 658103
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-2-17-19-8-10-21(17)9-7-18(22)20-12-14-11-15-5-3-4-6-16(15)23-13-14/h3-6,8,10,14H,2,7,9,11-13H2,1H3,(H,20,22)
• InChIKey: MCKULYLZMUBNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8282865
• LogD (pH = 7.4): 1.6253014
• Log P: 1.8222417
• Molar Refractivity: 88.952 cm^3
• Polarizability: 34.386127 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.01
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6