N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 384343
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n(ncc1)CCCNC(=O)C1Cc2c(OC1)ccc(c2)OC)C1CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N3O3/c1-25-17-5-6-19-15(12-17)11-16(13-26-19)20(24)21-8-2-10-23-18(7-9-22-23)14-3-4-14/h5-7,9,12,14,16H,2-4,8,10-11,13H2,1H3,(H,21,24)
• InChIKey: MSKGZSHBTJMKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.263579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8503295
• LogD (pH = 7.4): 1.8506136
• Log P: 1.8506172
• Molar Refractivity: 109.9007 cm^3
• Polarizability: 38.016884 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.86
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7