N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 743270
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(nccc1C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCn1nccc1C
• InChI: InChI=1S/C18H23N3O3/c1-13-5-7-20-21(13)8-6-18(22)19-11-14-9-15-3-4-16(23-2)10-17(15)24-12-14/h3-5,7,10,14H,6,8-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: FTRVCWJLUJWFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methylpyrazol-1-yl)propanamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3628006
• LogD (pH = 7.4): 1.3631803
• Log P: 1.3631852
• Molar Refractivity: 102.5492 cm^3
• Polarizability: 35.066196 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: 1.81
• LOG S: -3.15
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6