N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase ID: 555410
• Molecular Formular: C31H39N3O4
• Molecular Mass: 517.65906
• Monoisotopic Mass: 517.29405674
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2cc(c(OCC3OCCCC3)cc2)OC)C2CCCC2)ccc1
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C31H39N3O4/c1-22-17-23(2)34(32-22)27-12-8-9-25(19-27)31(35)33(26-10-4-5-11-26)20-24-14-15-29(30(18-24)36-3)38-21-28-13-6-7-16-37-28/h8-9,12,14-15,17-19,26,28H,4-7,10-11,13,16,20-21H2,1-3H3
• InChIKey: GBUUMRJYJJFSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC Traditional name: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}benzamide
• Synonyms: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3136644
• LogD (pH = 7.4): 5.314962
• Log P: 5.3149786
• Molar Refractivity: 149.8406 cm^3
• Polarizability: 57.88128 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.73
• LOG S: -7.46
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 8