N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 578487
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1COc2c(C1)cc(cc2)OC)C
• InChI: InChI=1S/C20H27N3O3/c1-5-8-23-14(3)18(13(2)22-23)11-21-20(24)16-9-15-10-17(25-4)6-7-19(15)26-12-16/h6-7,10,16H,5,8-9,11-12H2,1-4H3,(H,21,24)
• InChIKey: SYXFPZZYQUBPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2984068
• LogD (pH = 7.4): 2.3003166
• Log P: 2.300341
• Molar Refractivity: 112.2296 cm^3
• Polarizability: 38.579983 Å^3
• Polar Surface Area: 65.38 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: 2.62
• LOG S: -4.04
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6