4-methyl-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide

• ChemBase ID: 514419
• Molecular Formular: C25H27NO3S
• Molecular Mass: 421.55178
• Monoisotopic Mass: 421.17116473
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C25H27NO3S/c1-19-7-9-22(10-8-19)25(27)26(16-24-6-3-12-28-24)15-20-4-2-5-23(14-20)29-17-21-11-13-30-18-21/h2,4-5,7-11,13-14,18,24H,3,6,12,15-17H2,1H3
• InChIKey: QCJMGDJLMCKYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-methyl-N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}benzamide
• Synonyms: 4-methyl-N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2749653
• LogD (pH = 7.4): 5.274966
• Log P: 5.274966
• Molar Refractivity: 121.0199 cm^3
• Polarizability: 46.283127 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.35
• LOG S: -6.34
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8