N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 864953
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C1(C(=O)N(CCn2cncc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCn1cncc1)C
• InChI: InChI=1S/C16H19N3O2/c1-18(8-9-19-7-6-17-12-19)16(20)14-10-13-4-2-3-5-15(13)21-11-14/h2-7,12,14H,8-11H2,1H3
• InChIKey: YDLYOFLTBAVCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69430524
• LogD (pH = 7.4): 1.1586426
• Log P: 1.2260201
• Molar Refractivity: 80.0738 cm^3
• Polarizability: 30.783049 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: -2.24
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4