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

• ChemBase ID: 843011
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2c3c(CCO2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-21(18-7-3-5-16(13-18)15-24-11-4-10-23-24)22-14-20-19-8-2-1-6-17(19)9-12-26-20/h1-8,10-11,13,20H,9,12,14-15H2,(H,22,25)
• InChIKey: MTKGSZXVCRXHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9769251
• LogD (pH = 7.4): 2.977047
• Log P: 2.9770486
• Molar Refractivity: 112.185 cm^3
• Polarizability: 38.15888 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: 2.47
• LOG S: -3.85
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5