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

• ChemBase ID: 754897
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCC2c3c(CCO2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-20(16-7-5-15(6-8-16)18-9-11-22-23-18)21-13-19-17-4-2-1-3-14(17)10-12-25-19/h1-9,11,19H,10,12-13H2,(H,21,24)(H,22,23)
• InChIKey: LILPXGADZJFWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.161826
• LogD (pH = 7.4): 3.1619732
• Log P: 3.1619751
• Molar Refractivity: 97.1206 cm^3
• Polarizability: 37.7658 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.89
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4