8-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 764945
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c(c[nH]c1C)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1c[nH]c(n1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-16-7-13(18-10)8-17-12-6-11-4-3-5-14(19-2)15(11)20-9-12/h3-5,7,12,17H,6,8-9H2,1-2H3,(H,16,18)
• InChIKey: DDMGNWIUDBEZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.445423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.226164
• LogD (pH = 7.4): 0.43213904
• Log P: 1.2036952
• Molar Refractivity: 76.1745 cm^3
• Polarizability: 29.77979 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -2.35
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3