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

• ChemBase ID: 841192
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O3/c1-12-17(13(2)22-21-12)6-7-19(23)20-10-14-8-15-4-5-16(24-3)9-18(15)25-11-14/h4-5,9,14H,6-8,10-11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: LIQFCXXRYMCVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7347734
• LogD (pH = 7.4): 1.7381568
• Log P: 1.7382002
• Molar Refractivity: 97.0493 cm^3
• Polarizability: 36.82399 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.61
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6