N-[(4-phenyloxan-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 775131
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2(c3ccccc3)CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(20-7-4-6-19(16-20)17-26-13-5-12-25-26)24-18-23(10-14-28-15-11-23)21-8-2-1-3-9-21/h1-9,12-13,16H,10-11,14-15,17-18H2,(H,24,27)
• InChIKey: CTJWPUJDICJCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1333635
• LogD (pH = 7.4): 3.1334856
• Log P: 3.133487
• Molar Refractivity: 121.3357 cm^3
• Polarizability: 41.927307 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -4.16
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6