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

• ChemBase ID: 500269
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-20(8-7-13-10-19-21(2)11-13)18(22)15-9-14-5-4-6-16(23-3)17(14)24-12-15/h4-6,10-11,15H,7-9,12H2,1-3H3
• InChIKey: SNUYIIWAYYFGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6023144
• LogD (pH = 7.4): 1.6024151
• Log P: 1.6024163
• Molar Refractivity: 102.8675 cm^3
• Polarizability: 35.064457 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.63
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5