4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 816636
• Molecular Formular: C31H39N3O5
• Molecular Mass: 533.65846
• Monoisotopic Mass: 533.28897136
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)cc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C31H39N3O5/c1-22-14-23(2)34(32-22)17-24-7-10-26(11-8-24)30(35)33(18-27-6-5-13-38-27)16-25-9-12-28(36-4)29(15-25)39-21-31(3)19-37-20-31/h7-12,14-15,27H,5-6,13,16-21H2,1-4H3
• InChIKey: MXJGOYJUJAHRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 10
• H Acceptors: 7
• H Donor: 0
• Log P: 3.0
• LOG S: -6.11
• Polar Surface Area: 75.05 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8019197
• LogD (pH = 7.4): 3.804653
• Log P: 3.8046877
• Molar Refractivity: 162.1623 cm^3
• Polarizability: 57.821354 Å^3
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 11