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

• ChemBase ID: 499221
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C1(C(=O)N(CCn2c(ncc2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H21N3O2/c1-13-18-7-8-20(13)10-9-19(2)17(21)15-11-14-5-3-4-6-16(14)22-12-15/h3-8,15H,9-12H2,1-2H3
• InChIKey: XJRXONDMMAJBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33739504
• LogD (pH = 7.4): 1.1077375
• Log P: 1.3490849
• Molar Refractivity: 84.5145 cm^3
• Polarizability: 32.546013 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: 1.2
• LOG S: -2.41
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4