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

• ChemBase ID: 865092
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C1(C(=O)N(CCn2nccc2)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)CCn1cccn1
• InChI: InChI=1S/C17H21N3O2/c1-2-19(10-11-20-9-5-8-18-20)17(21)15-12-14-6-3-4-7-16(14)22-13-15/h3-9,15H,2,10-13H2,1H3
• InChIKey: ZPHCOVPYMDHJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9053495
• LogD (pH = 7.4): 1.9054804
• Log P: 1.905482
• Molar Refractivity: 95.8743 cm^3
• Polarizability: 32.617195 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.12
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5