N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 334638
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1[nH]c(cc1CNC(=O)C1Cc2c(OC1)cccc2)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O3/c1-21-10-14-7-13(18-19-14)8-17-16(20)12-6-11-4-2-3-5-15(11)22-9-12/h2-5,7,12H,6,8-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: GYWDOXKNWMGICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0012856
• LogD (pH = 7.4): 1.0013057
• Log P: 1.001324
• Molar Refractivity: 82.459 cm^3
• Polarizability: 31.478899 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.88
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5