N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 734270
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1(nccc1)c1cc(C(=O)NCC2c3c(CCO2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-20(16-6-3-7-17(13-16)23-11-4-10-22-23)21-14-19-18-8-2-1-5-15(18)9-12-25-19/h1-8,10-11,13,19H,9,12,14H2,(H,21,24)
• InChIKey: ZBOIIUWEABHJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1337595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9104767
• LogD (pH = 7.4): 2.9105332
• Log P: 2.910534
• Molar Refractivity: 97.0307 cm^3
• Polarizability: 37.078754 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.89
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4