N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 786857
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2cc3c(OCCC3)cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H21N3O2/c25-21(19-5-1-4-17(13-19)15-24-10-3-9-23-24)22-14-16-7-8-20-18(12-16)6-2-11-26-20/h1,3-5,7-10,12-13H,2,6,11,14-15H2,(H,22,25)
• InChIKey: JSVOXVFXRRFGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.251031
• LogD (pH = 7.4): 3.2511528
• Log P: 3.2511544
• Molar Refractivity: 112.5355 cm^3
• Polarizability: 38.146206 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.45
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5