N-ethyl-7-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 524428
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(C(=O)N(CCn2nccc2)CC)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)ccc(c2)OC)CCn1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-3-20(9-10-21-8-4-7-19-21)18(22)15-11-14-5-6-16(23-2)12-17(14)24-13-15/h4-8,12,15H,3,9-11,13H2,1-2H3
• InChIKey: SXBWHQQWBMRMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-7-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-ethyl-7-methoxy-N-[2-(pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-ethyl-7-methoxy-N-[2-(1H-pyrazol-1-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7476782
• LogD (pH = 7.4): 1.7478092
• Log P: 1.7478108
• Molar Refractivity: 102.3375 cm^3
• Polarizability: 35.143723 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.16
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6