8-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 540888
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c(cc([nH]1)CCC)CN(C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H25N3O2/c1-4-6-14-10-15(20-19-14)11-21(2)16-9-13-7-5-8-17(22-3)18(13)23-12-16/h5,7-8,10,16H,4,6,9,11-12H2,1-3H3,(H,19,20)
• InChIKey: SGZOSNHUNRRACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4077891
• LogD (pH = 7.4): 2.862381
• Log P: 3.0529847
• Molar Refractivity: 92.0358 cm^3
• Polarizability: 35.295513 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -3.38
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3