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

• ChemBase ID: 550971
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1cn(cc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1cncc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C15H17N3O2/c19-15(10-18-7-6-16-11-18)17-9-14-13-4-2-1-3-12(13)5-8-20-14/h1-4,6-7,11,14H,5,8-10H2,(H,17,19)
• InChIKey: VPLHXNOIRFPMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22650334
• LogD (pH = 7.4): 0.6909376
• Log P: 0.7503218
• Molar Refractivity: 75.3489 cm^3
• Polarizability: 28.877275 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -1.9
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4